Molecule card · MolClass #10260
2997692
2997692: 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
- 2997692HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10260
- InChIKey
- PPFNPWUFCNYZBI-UHFFFAOYSA-N
- Canonical SMILES
- CCOc3ccccc3(C(=O)NC(C(C)C)C(=O)OCC(=O)Nc1nnc(o1)c2ccccc2)
- Standard InChI
- InChI=1S/C24H26N4O6/c1-4-32-18-13-9-8-12-17(18)21(30)26-20(15(2)3)23(31)33-14-19(29)25-24-28-27-22(34-24)16-10-6-5-7-11-16/h5-13,15,20H,4,14H2,1-3H3,(H,26,30)(H,25,28,29)
- Stored Murcko scaffold
- n1nc(oc1N[CH]CO[CH]CN[CH]c2ccccc2)-c3ccccc3
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
- 13
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 132.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 466.487 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.749
- 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 · 2997692