Molecule card · MolClass #32449
14731922
14731922: 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
- 14731922Antifungal Pump Inhibitors · compound_name14731922Mitochondrial Fusion · compound_name
- MolClass ID
- 32449
- InChIKey
- YVYVJGXSDFOSEC-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)c2nccc(n2)c3ccc(cc3)n5cnc4ccccc45
- Standard InChI
- InChI=1S/C23H16N4/c1-2-6-18(7-3-1)23-24-15-14-20(26-23)17-10-12-19(13-11-17)27-16-25-21-8-4-5-9-22(21)27/h1-16H
- Stored Murcko scaffold
- n1ccc(nc1-c2ccccc2)-c3ccc(cc3)-n4cnc5ccccc54
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 348.401 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.952
- 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 · 14731922
Mitochondrial Fusion
Dataset #19 · 14731922