Molecule card · MolClass #27947
14738233
14738233: 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
- 14738233Antifungal Pump Inhibitors · compound_name14738233Mitochondrial Fusion · compound_name
- MolClass ID
- 27947
- InChIKey
- ZPYOXTGXNWDWLA-UHFFFAOYSA-N
- Canonical SMILES
- N#CC=1C(=O)n3c4CCCCc4(cc3(C=1N2CCCCC2))
- Standard InChI
- InChI=1S/C17H19N3O/c18-11-13-16(19-8-4-1-5-9-19)15-10-12-6-2-3-7-14(12)20(15)17(13)21/h10H,1-9H2
- Stored Murcko scaffold
- c1cn2c(cc3c2CCCC3)c1N4CCCCC4
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.
- 4245581#37683
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.353 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.399
- 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 · 14738233
Mitochondrial Fusion
Dataset #19 · 14738233