Molecule card · MolClass #26388
3711817
3711817: 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
- 3711817Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26388
- InChIKey
- BIHHVGJVOJSEMM-UHFFFAOYSA-N
- Canonical SMILES
- CC2=CC(=O)N3N=C(c1ccccc1)SC3(=C2(C#N))
- Standard InChI
- InChI=1S/C14H9N3OS/c1-9-7-12(18)17-14(11(9)8-15)19-13(16-17)10-5-3-2-4-6-10/h2-7H,1H3
- Stored Murcko scaffold
- N1=C(SC2=CC=C[CH]N12)c3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 267.307 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.519
- 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 · 3711817