Molecule card · MolClass #31144
24779616
24779616: 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
- 24779616Antifungal Pump Inhibitors · compound_name24779616Mitochondrial Fusion · compound_name
- MolClass ID
- 31144
- InChIKey
- FHXJAOWZPUKPTO-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccnc(c1)NC(c2ccccc2(O))C=3OC(CO)=CC(=O)C=3(O)
- Standard InChI
- InChI=1S/C19H18N2O5/c1-11-6-7-20-16(8-11)21-17(13-4-2-3-5-14(13)23)19-18(25)15(24)9-12(10-22)26-19/h2-9,17,22-23,25H,10H2,1H3,(H,20,21)
- Stored Murcko scaffold
- n1ccccc1NC(C=2OC=C[CH]C2)c3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.357 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.318
- 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 · 24779616
Mitochondrial Fusion
Dataset #19 · 24779616