Molecule card · MolClass #26949
17386723
17386723: 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
- 17386723Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26949
- InChIKey
- LNNYWGXLPKENRQ-UHFFFAOYSA-N
- Canonical SMILES
- CCCSC2=NN1C(=O)c3ccccc3(N=C1S2)
- Standard InChI
- InChI=1S/C12H11N3OS2/c1-2-7-17-12-14-15-10(16)8-5-3-4-6-9(8)13-11(15)18-12/h3-6H,2,7H2,1H3
- Stored Murcko scaffold
- N1=CSC2=Nc3ccccc3[CH]N12
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 277.368 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.814
- 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 · 17386723