Molecule card · MolClass #32004
14738909
14738909: 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
- 14738909Antifungal Pump Inhibitors · compound_name14738909Mitochondrial Fusion · compound_name
- MolClass ID
- 32004
- InChIKey
- YUVPOTNZHAAMHV-GIJQJNRQSA-N
- Canonical SMILES
- COc1ccc(cc1)C=NN2C(C)=CC(C)=C(C(N)=O)C2(=O)
- Standard InChI
- InChI=1S/C16H17N3O3/c1-10-8-11(2)19(16(21)14(10)15(17)20)18-9-12-4-6-13(22-3)7-5-12/h4-9H,1-3H3,(H2,17,20)/b18-9+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N2[CH]C=CC=C2
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.
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.325 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.125
- 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 · 14738909
Mitochondrial Fusion
Dataset #19 · 14738909