Molecule card · MolClass #10508
1380790
1380790: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 1380790HSP90 PPI Inhibition · compound_name7976196Mitochondrial Fusion · compound_name
- MolClass ID
- 10508
- InChIKey
- JTONHBSNAOKVHG-HYARGMPZSA-N
- Canonical SMILES
- Cc4c1ccccc1n(Cc2ccccc2)c4(N=Cc3ccco3)
- Standard InChI
- InChI=1S/C21H18N2O/c1-16-19-11-5-6-12-20(19)23(15-17-8-3-2-4-9-17)21(16)22-14-18-10-7-13-24-18/h2-14H,15H2,1H3/b22-14+
- Stored Murcko scaffold
- N(=Cc1occc1)c2cc3ccccc3n2Cc4ccccc4
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
- 1
- 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
- 30.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.381 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.596
- 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 · 1380790
Mitochondrial Fusion
Dataset #19 · 7976196