Molecule card · MolClass #31112
24786517
24786517: 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
- 24786517Antifungal Pump Inhibitors · compound_name24786517Mitochondrial Fusion · compound_name
- MolClass ID
- 31112
- InChIKey
- ZBYCXZYQHUYERO-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)CCC3=NN4c1ccccc1N(Cc2ccccc2)C4(=NC3(=O))
- Standard InChI
- InChI=1S/C19H16N4O3/c24-17(25)11-10-14-18(26)20-19-22(12-13-6-2-1-3-7-13)15-8-4-5-9-16(15)23(19)21-14/h1-9H,10-12H2,(H,24,25)
- Stored Murcko scaffold
- N=1[CH]C=NN2C1N(c3ccccc32)Cc4ccccc4
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
- 7
- 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
- 85.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 348.356 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.305
- 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 · 24786517
Mitochondrial Fusion
Dataset #19 · 24786517