Molecule card · MolClass #10303
2933059
2933059: 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
- 2933059HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10303
- InChIKey
- XKOJXENWDLLGAY-UHFFFAOYSA-N
- Canonical SMILES
- OC(=O)C3C1C=CC(C1)C3(C(=O)NCCCn2ccnc2)
- Standard InChI
- InChI=1S/C15H19N3O3/c19-14(17-4-1-6-18-7-5-16-9-18)12-10-2-3-11(8-10)13(12)15(20)21/h2-3,5,7,9-13H,1,4,6,8H2,(H,17,19)(H,20,21)
- Stored Murcko scaffold
- n1ccn(c1)CCCN[CH]C2CC3C=CC2C3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.33 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.461
- 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 · 2933059