Molecule card · MolClass #32319
14734950
14734950: 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
- 14734950Antifungal Pump Inhibitors · compound_name14734950Mitochondrial Fusion · compound_name
- MolClass ID
- 32319
- InChIKey
- UBWHKBKIXHRVDB-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc2ncn(c2(cc1(C)))C3CC(=O)N(C)C3(=O)
- Standard InChI
- InChI=1S/C14H15N3O2/c1-8-4-10-11(5-9(8)2)17(7-15-10)12-6-13(18)16(3)14(12)19/h4-5,7,12H,6H2,1-3H3
- Stored Murcko scaffold
- [N]1[CH]CC([CH]1)n2cnc3ccccc32
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.
- 4264947#29966
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 257.288 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.402
- 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 · 14734950
Mitochondrial Fusion
Dataset #19 · 14734950