Molecule card · MolClass #31239
24829305
24829305: 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
- 24829305Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31239
- InChIKey
- ROILJVZZMPKXSH-BOPFTXTBSA-N
- Canonical SMILES
- CCOC(=O)C(=NNc1ccccc1[N+](=O)[O-])c2csc(N)n2
- Standard InChI
- InChI=1S/C13H13N5O4S/c1-2-22-12(19)11(9-7-23-13(14)15-9)17-16-8-5-3-4-6-10(8)18(20)21/h3-7,16H,2H2,1H3,(H2,14,15)/b17-11-
- Stored Murcko scaffold
- N(=Cc1ncsc1)Nc2ccccc2
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.
- 1917599#16027
- BTB 09041#80345
- CCOC(=O)C(=NNc1c(Cl)cccc1Cl)c1csc(N)n1#150769
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 160.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.34 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.876
- 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 · 24829305