Molecule card · MolClass #30092
24795483
24795483: 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
- 24795483Antifungal Pump Inhibitors · compound_name24795483Mitochondrial Fusion · compound_name
- MolClass ID
- 30092
- InChIKey
- YVPAOEODYHPGLH-UHFFFAOYSA-N
- Canonical SMILES
- N=C(NC(=O)c1ccccc1)N3N=CCC3(c2ccccc2)
- Standard InChI
- InChI=1S/C17H16N4O/c18-17(20-16(22)14-9-5-2-6-10-14)21-15(11-12-19-21)13-7-3-1-4-8-13/h1-10,12,15H,11H2,(H2,18,20,22)
- Stored Murcko scaffold
- N1=CCC(c2ccccc2)N1[CH]N[CH]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.
- 24788244#40491
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 292.336 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.961
- 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 · 24795483
Mitochondrial Fusion
Dataset #19 · 24795483