Molecule card · MolClass #33477
4259993
4259993: 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
- 4259993Antifungal Pump Inhibitors · compound_name4259993Mitochondrial Fusion · compound_name
- MolClass ID
- 33477
- InChIKey
- WWYKJYPDLWLCMO-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC=1NC2CCCCC2(N=1))c3ccccc3
- Standard InChI
- InChI=1S/C14H17N3O/c18-13(10-6-2-1-3-7-10)17-14-15-11-8-4-5-9-12(11)16-14/h1-3,6-7,11-12H,4-5,8-9H2,(H2,15,16,17,18)
- Stored Murcko scaffold
- N1=C(N[CH]c2ccccc2)NC3CCCCC13
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 243.305 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.988
- 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 · 4259993
Mitochondrial Fusion
Dataset #19 · 4259993