Molecule card · MolClass #29739
14729962
14729962: 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
- 14729962Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29739
- InChIKey
- CDDXVJKMORSSTJ-PKNBQFBNSA-N
- Canonical SMILES
- Cc1ccc2c(c1)C(CCS2)=NO
- Standard InChI
- InChI=1S/C10H11NOS/c1-7-2-3-10-8(6-7)9(11-12)4-5-13-10/h2-3,6,12H,4-5H2,1H3/b11-9+
- Stored Murcko scaffold
- S1c2ccccc2[CH]CC1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 193.267 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.876
- 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 · 14729962