Molecule card · MolClass #25964
24840044
24840044: 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
- 24840044Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25964
- InChIKey
- OEMDLYOZUCOIRP-UHFFFAOYSA-N
- Canonical SMILES
- CC1=NN=C(N(N)C1(=O))SCc3cc(cc2COCOc23)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C13H13N5O5S/c1-7-12(19)17(14)13(16-15-7)24-5-9-3-10(18(20)21)2-8-4-22-6-23-11(8)9/h2-3H,4-6,14H2,1H3
- Stored Murcko scaffold
- n1nc(ncc1)SCc2cccc3c2OCOC3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 157.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.339 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.262
- 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 · 24840044