Molecule card · MolClass #28214
4256250
4256250: 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
- 4256250Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28214
- InChIKey
- ZMKXBSGOFAPTDV-UHFFFAOYSA-N
- Canonical SMILES
- CC3=NN4C(=O)Nc2c(c1CCCCc1s2)C4(=NC3(=O))
- Standard InChI
- InChI=1S/C13H12N4O2S/c1-6-11(18)14-10-9-7-4-2-3-5-8(7)20-12(9)15-13(19)17(10)16-6/h2-5H2,1H3,(H,15,19)
- Stored Murcko scaffold
- N=1[CH]C=NN2[CH]Nc3sc4c(c3C12)CCCC4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.327 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.458
- 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 · 4256250