Molecule card · MolClass #11097

647186

647186: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 647186HSP90 PPI Inhibition · compound_name
MolClass ID: 11097
InChIKey: YOIHETUCSMASLR-UHFFFAOYSA-N
Canonical SMILES: COc3ccccc3(NC(=O)Nc1cc(OC)c(cc1(OC))NC(=O)CN2CCCCC2)
Standard InChI: InChI=1S/C23H30N4O5/c1-30-19-10-6-5-9-16(19)25-23(29)26-18-14-20(31-2)17(13-21(18)32-3)24-22(28)15-27-11-7-4-8-12-27/h5-6,9-10,13-14H,4,7-8,11-12,15H2,1-3H3,(H,24,28)(H2,25,26,29)
Stored Murcko scaffold: c1ccc(cc1)N[CH]Nc2ccc(cc2)N[CH]CN3CCCCC3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 442.509 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.87; 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.

HSP90 PPI Inhibition
Dataset #9 · 647186