Molecule card · MolClass #34169
57261459
57261459: 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
- 57261459Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34169
- InChIKey
- CBCIBBINQZJINB-UHFFFAOYSA-N
- Canonical SMILES
- Cn2ccc(NC(=O)c1cc(c(cc1Cl)Cl)S(=O)(=O)N(C)C)n2
- Standard InChI
- InChI=1S/C13H14Cl2N4O3S/c1-18(2)23(21,22)11-6-8(9(14)7-10(11)15)13(20)16-12-4-5-19(3)17-12/h4-7H,1-3H3,(H,16,17,20)
- Stored Murcko scaffold
- n1[nH]ccc1N[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.
- 57261446#34168
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 377.248 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.225
- 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 · 57261459