Molecule card · MolClass #11207
71166
71166: 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
- 71166HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11207
- InChIKey
- HOUSDILKOJMENG-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(N)c2cc(ccc2(n1))NC(=O)Nc3ccc4nc(C)cc(N)c4(c3)
- Standard InChI
- InChI=1S/C21H20N6O/c1-11-7-17(22)15-9-13(3-5-19(15)24-11)26-21(28)27-14-4-6-20-16(10-14)18(23)8-12(2)25-20/h3-10H,1-2H3,(H2,22,24)(H2,23,25)(H2,26,27,28)
- Stored Murcko scaffold
- n1cccc2cc(ccc12)N[CH]Nc3ccc4ncccc4c3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 372.424 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.684
- 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 · 71166