Molecule card · MolClass #31615
26729339
26729339: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 26729339Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31615
- InChIKey
- DCSYNYJKSKMQAK-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1c(csc1(C))NC(=O)C(C)(C)C
- Standard InChI
- InChI=1S/C12H17NO3S/c1-7-9(10(14)16-5)8(6-17-7)13-11(15)12(2,3)4/h6H,1-5H3,(H,13,15)
- Stored Murcko scaffold
- s1cccc1
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 255.335 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.919
- 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 · 26729339