Molecule card · MolClass #26825
26727881
26727881: 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
- 26727881Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26825
- InChIKey
- WQARVURHVSYYCZ-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)c4nnc3CSc2ccccc2n34
- Standard InChI
- InChI=1S/C15H11N3S/c1-2-6-11(7-3-1)15-17-16-14-10-19-13-9-5-4-8-12(13)18(14)15/h1-9H,10H2
- Stored Murcko scaffold
- n1nc2n(c1-c3ccccc3)-c4ccccc4SC2
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
- 56.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 265.335 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.653
- 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 · 26727881