Molecule card · MolClass #26138
24779377
24779377: 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
- 24779377Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26138
- InChIKey
- MTYYUCFRPWZORP-UHFFFAOYSA-N
- Canonical SMILES
- CC[n+]3c(C)sc2c3(c1ccccc1s2)
- Standard InChI
- InChI=1S/C12H12NS2/c1-3-13-8(2)14-12-11(13)9-6-4-5-7-10(9)15-12/h4-7H,3H2,1-2H3/q+1
- Stored Murcko scaffold
- s1c[nH+]c2c1sc3ccccc32
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 234.363 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.896
- 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 · 24779377