Molecule card · MolClass #33367
14743789
14743789: 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
- 14743789Antifungal Pump Inhibitors · compound_name14743789Mitochondrial Fusion · compound_name
- MolClass ID
- 33367
- InChIKey
- HFMCIPVAQHTOPB-UHFFFAOYSA-N
- Canonical SMILES
- NC(=O)C1CNc2ccccc2(O1)
- Standard InChI
- InChI=1S/C9H10N2O2/c10-9(12)8-5-11-6-3-1-2-4-7(6)13-8/h1-4,8,11H,5H2,(H2,10,12)
- Stored Murcko scaffold
- O1c2ccccc2NCC1
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.
- 24821417#29416
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 178.188 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.559
- 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 · 14743789
Mitochondrial Fusion
Dataset #19 · 14743789