Structure of molecule 706

Molecule card · MolClass #706

LOPAC 01113

LOPAC 01113: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
MK-886Compound induced Neuronal Stem Cell Differentiation · compound_name
4519262P.falciparum Sensitivity · compound_name
MolClass ID
706
InChIKey
QAOAOVKBIIKRNL-UHFFFAOYSA-M
Canonical SMILES
CC(C)c1ccc3c(c1)c(c(CC(C)(C)C(=O)[O-])n3(Cc2ccc(cc2)Cl))SC(C)(C)C
Standard InChI
InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)/p-1
Stored Murcko scaffold
c1ccc(cc1)Cn2ccc3ccccc32

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
70.36 Ų
CDK 2.12 · 2026-08-19
Molecular weight
471.076 g/mol
CDK 2.12 · 2026-08-19
XLogP
7.582
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 · 734

  • P.falciparum Sensitivity

    Dataset #8 · 4519262