Molecule card · MolClass #29923
4240791
4240791: 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
- 4240791Antifungal Pump Inhibitors · compound_name4240791Mitochondrial Fusion · compound_name
- MolClass ID
- 29923
- InChIKey
- YXMAXVKXWVMHSZ-NTEUORMPSA-N
- Canonical SMILES
- CCc2cc(C=NC1CCCCC1)c(O)s2
- Standard InChI
- InChI=1S/C13H19NOS/c1-2-12-8-10(13(15)16-12)9-14-11-6-4-3-5-7-11/h8-9,11,15H,2-7H2,1H3/b14-9+
- Stored Murcko scaffold
- N(=Cc1cscc1)C2CCCCC2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 237.363 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.865
- 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 · 4240791
Mitochondrial Fusion
Dataset #19 · 4240791