Molecule card · MolClass #29596
24785496
24785496: 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
- 24785496Antifungal Pump Inhibitors · compound_name24785496Mitochondrial Fusion · compound_name
- MolClass ID
- 29596
- InChIKey
- OIIRGTUUPCKHCK-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1cccnc1Cl)c2noc3c4ccccc4(CCc23)
- Standard InChI
- InChI=1S/C17H12ClN3O2/c18-16-13(6-3-9-19-16)20-17(22)14-12-8-7-10-4-1-2-5-11(10)15(12)23-21-14/h1-6,9H,7-8H2,(H,20,22)
- Stored Murcko scaffold
- n1cccc(c1)N[CH]c2noc3-c4ccccc4CCc23
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 325.75 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.235
- 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 · 24785496
Mitochondrial Fusion
Dataset #19 · 24785496