Molecule card · MolClass #10394

2977853

2977853: 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: 2977853HSP90 PPI Inhibition · compound_name
MolClass ID: 10394
InChIKey: CRPPZWJNXLEYCA-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)SC(C)c2nc(no2)c3ccccc3
Standard InChI: InChI=1S/C17H16N2OS/c1-12-8-10-15(11-9-12)21-13(2)17-18-16(19-20-17)14-6-4-3-5-7-14/h3-11,13H,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.

654225#10986
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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 64.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 296.388 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.078; 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 · 2977853