Molecule card · MolClass #28584
85146404
85146404: 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
- 85146404Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28584
- InChIKey
- UJYQWONJDXBBHJ-UHFFFAOYSA-N
- Canonical SMILES
- c1cnc2cc(ncc2(c1))c3ccsc3
- Standard InChI
- InChI=1S/C12H8N2S/c1-2-9-7-14-12(6-11(9)13-4-1)10-3-5-15-8-10/h1-8H
- Stored Murcko scaffold
- n1cccc2cnc(cc12)-c3cscc3
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
- 2
- 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
- 54.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 212.272 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.257
- 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 · 85146404