Molecule card · MolClass #10041
3240101
3240101: 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
- 3240101HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10041
- InChIKey
- LOIZBJVKBCDYBR-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)N2CCN(CC2)C(=O)C3CCC(CC3)CN4C(=O)c5ccccc5(NC4=S)
- Standard InChI
- InChI=1S/C27H32N4O3S/c1-34-22-12-10-21(11-13-22)29-14-16-30(17-15-29)25(32)20-8-6-19(7-9-20)18-31-26(33)23-4-2-3-5-24(23)28-27(31)35/h2-5,10-13,19-20H,6-9,14-18H2,1H3,(H,28,35)
- Stored Murcko scaffold
- c1ccc(cc1)N2CCN([CH]C3CCC(CN4[CH]Nc5ccccc5[CH]4)CC3)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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 492.635 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.157
- 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 · 3240101