Molecule card · MolClass #27926
24787133
24787133: 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
- 24787133Antifungal Pump Inhibitors · compound_name24787133Mitochondrial Fusion · compound_name
- MolClass ID
- 27926
- InChIKey
- FWRGZMWNWBBHLD-UHFFFAOYSA-N
- Canonical SMILES
- Oc2ccc(Cn1ccnc1)c3cccnc23
- Standard InChI
- InChI=1S/C13H11N3O/c17-12-4-3-10(8-16-7-6-14-9-16)11-2-1-5-15-13(11)12/h1-7,9,17H,8H2
- Stored Murcko scaffold
- n1ccn(c1)Cc2cccc3ncccc32
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 225.246 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.673
- 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 · 24787133
Mitochondrial Fusion
Dataset #19 · 24787133