Molecule card · MolClass #10180
3233581
3233581: 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
- 3233581HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10180
- InChIKey
- KNDKDQRQDKHBKV-UHFFFAOYSA-N
- Canonical SMILES
- Cn5cccc5(C(=O)N1CCC2(CC1)(CCN(CC2)c3cccc(c3)c4ccccc4))
- Standard InChI
- InChI=1S/C27H31N3O/c1-28-16-6-11-25(28)26(31)30-19-14-27(15-20-30)12-17-29(18-13-27)24-10-5-9-23(21-24)22-7-3-2-4-8-22/h2-11,16,21H,12-15,17-20H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)-c2cccc(c2)N3CCC4(CCN([CH]c5ccc[nH]5)CC4)CC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 28.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 413.556 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.98
- 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 · 3233581