Molecule card · MolClass #29633
24779535
24779535: 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
- 24779535Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29633
- InChIKey
- YHIUZIQTRFFLOH-UHFFFAOYSA-N
- Canonical SMILES
- Cc1c(cccc1[N+](=O)[O-])C(=O)Oc2cc(N)n(n2)S(C)(=O)=O
- Standard InChI
- InChI=1S/C12H12N4O6S/c1-7-8(4-3-5-9(7)16(18)19)12(17)22-11-6-10(13)15(14-11)23(2,20)21/h3-6H,13H2,1-2H3
- Stored Murcko scaffold
- n1[nH]ccc1O[CH]c2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 155.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.313 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.669
- 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 · 24779535