Molecule card · MolClass #32960
22413116
22413116: 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
- 22413116Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32960
- InChIKey
- PDCKZTLYBBKGBR-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(C)c(c1)n2c(nnc2S)c3csc(C)c3(C)
- Standard InChI
- InChI=1S/C16H17N3S2/c1-9-5-6-10(2)14(7-9)19-15(17-18-16(19)20)13-8-21-12(4)11(13)3/h5-8H,1-4H3,(H,18,20)
- Stored Murcko scaffold
- n1nc(-c2cscc2)n(c1)-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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.459 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.31
- 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 · 22413116