Molecule card · MolClass #28136
24815101
24815101: 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
- 24815101Antifungal Pump Inhibitors · compound_name24815101Mitochondrial Fusion · compound_name
- MolClass ID
- 28136
- InChIKey
- WAAALLQVLDMDII-UHFFFAOYSA-N
- Canonical SMILES
- O=C3c1ccncc1C(=O)N3(CNc2ccc(cc2)Cl)
- Standard InChI
- InChI=1S/C14H10ClN3O2/c15-9-1-3-10(4-2-9)17-8-18-13(19)11-5-6-16-7-12(11)14(18)20/h1-7,17H,8H2
- Stored Murcko scaffold
- n1ccc2cn(cc2c1)CNc3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.702 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.099
- 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 · 24815101
Mitochondrial Fusion
Dataset #19 · 24815101