Molecule card · MolClass #30733
24825469
24825469: 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
- 24825469Antifungal Pump Inhibitors · compound_name24825469Mitochondrial Fusion · compound_name
- MolClass ID
- 30733
- InChIKey
- IGHCRHBIMJIHLY-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc1ccccn1c2C(=O)c4nc(NCc3ccccc3)ncc4Cl
- Standard InChI
- InChI=1S/C21H17ClN4O/c1-14-11-16-9-5-6-10-26(16)19(14)20(27)18-17(22)13-24-21(25-18)23-12-15-7-3-2-4-8-15/h2-11,13H,12H2,1H3,(H,23,24,25)
- Stored Murcko scaffold
- n1ccc(nc1NCc2ccccc2)[CH]c3ccc4ccccn43
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 376.84 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.792
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 24825469
Mitochondrial Fusion
Dataset #19 · 24825469