Molecule card · MolClass #10558
1242501
1242501: 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
- 1242501HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10558
- InChIKey
- LXEMPRNXHOVTQT-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc2nc(Cc1ccccc1)oc2N3CCC(CC3)Cc4ccccc4
- Standard InChI
- InChI=1S/C23H23N3O/c24-17-21-23(27-22(25-21)16-19-9-5-2-6-10-19)26-13-11-20(12-14-26)15-18-7-3-1-4-8-18/h1-10,20H,11-16H2
- Stored Murcko scaffold
- n1cc(oc1Cc2ccccc2)N3CCC(Cc4ccccc4)CC3
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
- 53.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.449 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.302
- 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 · 1242501