Molecule card · MolClass #10986

654225

654225: 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: 654225HSP90 PPI Inhibition · compound_name
MolClass ID: 10986
InChIKey: BCBDROXBMRHYCN-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1(OC))c3noc(CSc2ccccc2)n3
Standard InChI: InChI=1S/C17H16N2O3S/c1-20-14-9-8-12(10-15(14)21-2)17-18-16(22-19-17)11-23-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3
Stored Murcko scaffold: n1oc(nc1-c2ccccc2)CSc3ccccc3

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.

2977853#10394
FC(F)(F)Oc1ccc(cc1)c1noc(CSc2ccc(Br)cc2)n1#154962

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 328.387 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.91; 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.

HSP90 PPI Inhibition
Dataset #9 · 654225