Molecule card · MolClass #741

LOPAC 01097

LOPAC 01097: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: NF 023Compound induced Neuronal Stem Cell Differentiation · compound_name
6093160P.falciparum Sensitivity · compound_name
3315620HSP90 PPI Inhibition · compound_name
MolClass ID: 741
InChIKey: JMONOAYAUIIKMS-UHFFFAOYSA-H
Canonical SMILES: O=C(Nc1cccc(c1)C(=O)Nc2ccc(c3cc(cc(c23)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])Nc4cccc(c4)C(=O)Nc5ccc(c6cc(cc(c56)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]
Standard InChI: InChI=1S/C35H26N4O21S6/c40-33(38-25-7-9-27(63(49,50)51)23-13-21(61(43,44)45)15-29(31(23)25)65(55,56)57)17-3-1-5-19(11-17)36-35(42)37-20-6-2-4-18(12-20)34(41)39-26-8-10-28(64(52,53)54)24-14-22(62(46,47)48)16-30(32(24)26)66(58,59)60/h1-16H,(H,38,40)(H,39,41)(H2,36,37,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)/p-6
Stored Murcko scaffold: c1ccc2c(c1)cccc2N[CH]c3cccc(c3)N[CH]Nc4cccc([CH]Nc5cccc6ccccc65)c4

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-]S(=O)(=O)c1cc2c(c(NC(=O)c3cccc(NC(=O)Nc4cccc(c4)C(=O)Nc4ccc(c5cc(cc(c45)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O)c3)ccc2S([O-])(=O)=O)c(c1)S([O-])(=O)=O#154020

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 25; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 492.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 1024.945 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.48; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 769
P.falciparum Sensitivity
Dataset #8 · 6093160
HSP90 PPI Inhibition
Dataset #9 · 3315620