Molecule card · MolClass #30373
14739296
14739296: 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
- 14739296Antifungal Pump Inhibitors · compound_name14739296Mitochondrial Fusion · compound_name
- MolClass ID
- 30373
- InChIKey
- RWCNJGWIROVLPX-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2c3N=NN(CCc1ccccc1)C(=O)c3(c(C)s2)
- Standard InChI
- InChI=1S/C17H17N3O3S/c1-3-23-17(22)15-14-13(11(2)24-15)16(21)20(19-18-14)10-9-12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3
- Stored Murcko scaffold
- N1=NN([CH]c2cscc12)CCc3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 343.402 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.398
- 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 · 14739296
Mitochondrial Fusion
Dataset #19 · 14739296