Molecule card · MolClass #29099
24829765
24829765: 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
- 24829765Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29099
- InChIKey
- YMFKSFTZKWDEGN-UHFFFAOYSA-N
- Canonical SMILES
- COCCNC1=NN=C(CS1)c2ccc(C)c(c2)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C13H16N4O3S/c1-9-3-4-10(7-12(9)17(18)19)11-8-21-13(16-15-11)14-5-6-20-2/h3-4,7H,5-6,8H2,1-2H3,(H,14,16)
- Stored Murcko scaffold
- N=1N=C(c2ccccc2)CSC1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.358 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.812
- 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 · 24829765