Molecule card · MolClass #32203
26731627
26731627: 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
- 26731627Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32203
- InChIKey
- XCOGKYCJJGUNMN-UHFFFAOYSA-N
- Canonical SMILES
- Cc2ccc3NC(N(c1cccnc1)C(=O)c3(c2))=S
- Standard InChI
- InChI=1S/C14H11N3OS/c1-9-4-5-12-11(7-9)13(18)17(14(19)16-12)10-3-2-6-15-8-10/h2-8H,1H3,(H,16,19)
- Stored Murcko scaffold
- n1cccc(c1)N2[CH]Nc3ccccc3[CH]2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 269.323 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.266
- 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 · 26731627