Structure of molecule 1091

Molecule card · MolClass #1091

LOPAC 00509

LOPAC 00509: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

4 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
SB 224289 hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
SB 224289 hydrochlorideCompound accumulation in C. elegans · compound_name
11226716P.falciparum Sensitivity · compound_name
3378093HSP90 PPI Inhibition · compound_name
MolClass ID
1091
InChIKey
ATQMRMGXINTJHV-UHFFFAOYSA-N
Canonical SMILES
Cc1cc(ccc1c2ccc(cc2)C(=O)N5CCc4cc6OCC3(CCN(C)CC3)c6(cc45))c7noc(C)n7
Standard InChI
InChI=1S/C32H32N4O3/c1-20-16-25(30-33-21(2)39-34-30)8-9-26(20)22-4-6-23(7-5-22)31(37)36-13-10-24-17-29-27(18-28(24)36)32(19-38-29)11-14-35(3)15-12-32/h4-9,16-18H,10-15,19H2,1-3H3
Stored Murcko scaffold
n1ocnc1-c2ccc(cc2)-c3ccc(cc3)[CH]N4c5cc6c(OCC67CCNCC7)cc5CC4

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
71.7 Ų
CDK 2.12 · 2026-08-19
Molecular weight
520.623 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.491
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Compound induced Neuronal Stem Cell Differentiation

    Dataset #1 · 1131

  • Compound accumulation in C. elegans

    Dataset #4 · 8.50228155445738

  • P.falciparum Sensitivity

    Dataset #8 · 11226716

  • HSP90 PPI Inhibition

    Dataset #9 · 3378093