Molecule card · MolClass #29902
4260000
4260000: 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
- 4260000Antifungal Pump Inhibitors · compound_name4260000Mitochondrial Fusion · compound_name
- MolClass ID
- 29902
- InChIKey
- YREXHXNSUMZDHN-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1csc2CCCCc12)n3cccn3
- Standard InChI
- InChI=1S/C12H12N2OS/c15-12(14-7-3-6-13-14)10-8-16-11-5-2-1-4-9(10)11/h3,6-8H,1-2,4-5H2
- Stored Murcko scaffold
- n1cccn1[CH]c2csc3c2CCCC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 232.303 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.036
- 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 · 4260000
Mitochondrial Fusion
Dataset #19 · 4260000