Molecule card · MolClass #32082
14738306
14738306: 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
- 14738306Antifungal Pump Inhibitors · compound_name14738306Mitochondrial Fusion · compound_name
- MolClass ID
- 32082
- InChIKey
- QUUABXCXZOATJN-UHFFFAOYSA-N
- Canonical SMILES
- CC3CCc4nn(CC(=O)N2CCc1ccccc12)cc4(C3)
- Standard InChI
- InChI=1S/C18H21N3O/c1-13-6-7-16-15(10-13)11-20(19-16)12-18(22)21-9-8-14-4-2-3-5-17(14)21/h2-5,11,13H,6-10,12H2,1H3
- Stored Murcko scaffold
- n1c2c(cn1C[CH]N3c4ccccc4CC3)CCCC2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.38 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.766
- 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 · 14738306
Mitochondrial Fusion
Dataset #19 · 14738306