Molecule card · MolClass #33747
24787511
24787511: 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
- 24787511Antifungal Pump Inhibitors · compound_name24787511Mitochondrial Fusion · compound_name
- MolClass ID
- 33747
- InChIKey
- YMGLMCBVFMLGGJ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)c3nc2c4ccccc4(ccn2c3(C(C)=O))
- Standard InChI
- InChI=1S/C20H16N2O/c1-13-7-9-16(10-8-13)18-19(14(2)23)22-12-11-15-5-3-4-6-17(15)20(22)21-18/h3-12H,1-2H3
- Stored Murcko scaffold
- n1c(cn2ccc3ccccc3c12)-c4ccccc4
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.
- 24808399#40458
- COc1ccc(cc1OC)c1cn2C=Cc3ccccc3c2n1#151426
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 34.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.355 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.542
- 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 · 24787511
Mitochondrial Fusion
Dataset #19 · 24787511