Molecule card · MolClass #30402
24785721
24785721: 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
- 24785721Antifungal Pump Inhibitors · compound_name24785721Mitochondrial Fusion · compound_name
- MolClass ID
- 30402
- InChIKey
- FGTHHTWHWXEGFI-UHFFFAOYSA-N
- Canonical SMILES
- CCCC1Cc2c(C#N)c(N)sc2(CO1)
- Standard InChI
- InChI=1S/C11H14N2OS/c1-2-3-7-4-8-9(5-12)11(13)15-10(8)6-14-7/h7H,2-4,6,13H2,1H3
- Stored Murcko scaffold
- O1Cc2sccc2CC1
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
- 3
- 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
- 87.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 222.308 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.992
- 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 · 24785721
Mitochondrial Fusion
Dataset #19 · 24785721