Molecule card · MolClass #33820
3714182
3714182: 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
- 3714182Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33820
- InChIKey
- PBBHPRBTMFCMFR-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)n2c(nnc2Sc3cnccn3)c4cccs4
- Standard InChI
- InChI=1S/C16H11N5S2/c1-2-5-12(6-3-1)21-15(13-7-4-10-22-13)19-20-16(21)23-14-11-17-8-9-18-14/h1-11H
- Stored Murcko scaffold
- n1nc(-c2sccc2)n(c1Sc3nccnc3)-c4ccccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.425 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.724
- 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 · 3714182