Molecule card · MolClass #31493
26728044
26728044: 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
- 26728044Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31493
- InChIKey
- LWZYSTPHKSVMGZ-UHFFFAOYSA-N
- Canonical SMILES
- C=CCN3N=C2CSc1ccccc1N2C3(=O)
- Standard InChI
- InChI=1S/C12H11N3OS/c1-2-7-14-12(16)15-9-5-3-4-6-10(9)17-8-11(15)13-14/h2-6H,1,7-8H2
- Stored Murcko scaffold
- n1nc2n(c1)-c3ccccc3SC2
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 245.302 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.225
- 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 · 26728044