Molecule card · MolClass #29675
24794210
24794210: 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
- 24794210Antifungal Pump Inhibitors · compound_name24794210Mitochondrial Fusion · compound_name
- MolClass ID
- 29675
- InChIKey
- BKPOITVJRFFHHA-UHFFFAOYSA-N
- Canonical SMILES
- Cc4ccccc4(Cn3ccc(NC(=O)c1nn2cccnc2(c1Cl))n3)
- Standard InChI
- InChI=1S/C18H15ClN6O/c1-12-5-2-3-6-13(12)11-24-10-7-14(22-24)21-18(26)16-15(19)17-20-8-4-9-25(17)23-16/h2-10H,11H2,1H3,(H,21,22,26)
- Stored Murcko scaffold
- n1cccn2nc([CH]Nc3nn(cc3)Cc4ccccc4)cc12
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
- 5
- 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
- 77.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.805 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.052
- 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 · 24794210
Mitochondrial Fusion
Dataset #19 · 24794210