Molecule card · MolClass #26019
24811347
24811347: 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
- 24811347Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26019
- InChIKey
- FXWJYMLMEYQWMJ-UHFFFAOYSA-N
- Canonical SMILES
- Cn2c1ccccc1[n+]3N=C(CSc23)c4ccccc4
- Standard InChI
- InChI=1S/C16H14N3S/c1-18-14-9-5-6-10-15(14)19-16(18)20-11-13(17-19)12-7-3-2-4-8-12/h2-10H,11H2,1H3/q+1
- Stored Murcko scaffold
- N1=C(c2ccccc2)CSc3[nH]c4ccccc4[n+]13
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
- 1
- 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
- 46.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.369 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.579
- 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 · 24811347