Molecule card · MolClass #29980
14727440
14727440: 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
- 14727440Antifungal Pump Inhibitors · compound_name14727440Mitochondrial Fusion · compound_name
- MolClass ID
- 29980
- InChIKey
- NWZQCFJWPZRDRH-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc3c(O)ncc2CCN(Cc1ccccc1)c23
- Standard InChI
- InChI=1S/C15H13N3O/c16-8-13-14-12(9-17-15(13)19)6-7-18(14)10-11-4-2-1-3-5-11/h1-5,9H,6-7,10H2,(H,17,19)
- Stored Murcko scaffold
- n1ccc2c(c1)CCN2Cc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 251.284 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.7
- 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 · 14727440
Mitochondrial Fusion
Dataset #19 · 14727440