Molecule card · MolClass #9928
5769581
5769581: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 5769581HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9928
- InChIKey
- ZNVQLOQTGQMHMM-UHFFFAOYSA-N
- Canonical SMILES
- CC2=CC3=c4ccccc4(=NC(c1ccc(cc1)SC)N3(N2))
- Standard InChI
- InChI=1S/C18H17N3S/c1-12-11-17-15-5-3-4-6-16(15)19-18(21(17)20-12)13-7-9-14(22-2)10-8-13/h3-11,18,20H,1-2H3
- Stored Murcko scaffold
- N1=c2ccccc2=C3C=CNN3C1c4ccccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.414 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.45
- 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 · 5769581