Molecule card · MolClass #30873
3712054
3712054: 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
- 3712054Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30873
- InChIKey
- ZFVOVNIIJDQTRE-UHFFFAOYSA-N
- Canonical SMILES
- CC13(CS(=O)(=O)CC1SC(N3(c2ccccn2))=S)
- Standard InChI
- InChI=1S/C11H12N2O2S3/c1-11-7-18(14,15)6-8(11)17-10(16)13(11)9-4-2-3-5-12-9/h2-5,8H,6-7H2,1H3
- Stored Murcko scaffold
- n1ccccc1N2[CH]SC3CSCC23
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
- 4
- 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
- 116.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.424 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.057
- 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 · 3712054