Molecule card · MolClass #9972
3245701
3245701: 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
- 3245701HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9972
- InChIKey
- VBSAWBHQPLRZNO-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)N1CCN(CC1)c3cc(NCCC(O)=O)c5C(=O)c2ccccc2c4onc3c45
- Standard InChI
- InChI=1S/C24H24N4O6/c1-2-33-24(32)28-11-9-27(10-12-28)17-13-16(25-8-7-18(29)30)19-20-21(17)26-34-23(20)15-6-4-3-5-14(15)22(19)31/h3-6,13,25H,2,7-12H2,1H3,(H,29,30)
- Stored Murcko scaffold
- n1oc2c3ccccc3cc4ccc(c1c42)N5CC[N]CC5
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 125.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 464.471 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.743
- 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 · 3245701