Molecule card · MolClass #32035
26728002
26728002: 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
- 26728002Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32035
- InChIKey
- BTUZMHNFPBGZFW-UHFFFAOYSA-N
- Canonical SMILES
- CSc3c(C#N)c(c1ccccc1)c(c2ccnc(n2)S)s3
- Standard InChI
- InChI=1S/C16H11N3S3/c1-21-15-11(9-17)13(10-5-3-2-4-6-10)14(22-15)12-7-8-18-16(20)19-12/h2-8H,1H3,(H,18,19,20)
- Stored Murcko scaffold
- n1cnc(cc1)-c2sccc2-c3ccccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 141.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.477 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.153
- 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 · 26728002