Molecule card · MolClass #10110
3235423
3235423: 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
- 3235423HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10110
- InChIKey
- SRYDGBDFOYHQSW-UHFFFAOYSA-N
- Canonical SMILES
- Cn5cccc5(C(=O)N1CCC2(CC1)(CN(C2)C(c3ccccc3)c4ccccc4))
- Standard InChI
- InChI=1S/C26H29N3O/c1-27-16-8-13-23(27)25(30)28-17-14-26(15-18-28)19-29(20-26)24(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-13,16,24H,14-15,17-20H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)C(c2ccccc2)N3CC4(C3)CCN([CH]c5ccc[nH]5)CC4
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 28.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 399.529 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.321
- 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 · 3235423