Molecule card · MolClass #10211
3232717
3232717: 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
- 3232717HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10211
- InChIKey
- NKTLLAFDKOAHDB-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1ccco1)N5CCC2(CCCN(C2)c3cccc(c3)c4ccccc4)(CC5)
- Standard InChI
- InChI=1S/C26H28N2O2/c29-25(24-11-5-18-30-24)27-16-13-26(14-17-27)12-6-15-28(20-26)23-10-4-9-22(19-23)21-7-2-1-3-8-21/h1-5,7-11,18-19H,6,12-17,20H2
- Stored Murcko scaffold
- o1cccc1[CH]N2CCC3(CN(c4cccc(c4)-c5ccccc5)CCC3)CC2
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
- 36.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 400.514 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.566
- 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 · 3232717