Molecule card · MolClass #28266
14719045
14719045: 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
- 14719045Antifungal Pump Inhibitors · compound_name14719045Mitochondrial Fusion · compound_name
- MolClass ID
- 28266
- InChIKey
- COCFXAMJVUWCAE-UHFFFAOYSA-N
- Canonical SMILES
- Cc3ccc(CN(N=Nc1nonc1(N))c2nonc2(N))c(C)c3
- Standard InChI
- InChI=1S/C13H15N9O2/c1-7-3-4-9(8(2)5-7)6-22(13-11(15)18-24-20-13)21-16-12-10(14)17-23-19-12/h3-5H,6H2,1-2H3,(H2,14,17)(H2,15,18)
- Stored Murcko scaffold
- N(=NN(c1nonc1)Cc2ccccc2)c3nonc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 157.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.318 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.95
- 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 · 14719045
Mitochondrial Fusion
Dataset #19 · 14719045