Molecule card · MolClass #33677
26726709
26726709: 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
- 26726709Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33677
- InChIKey
- JQJUJMUAFYXROH-UHFFFAOYSA-N
- Canonical SMILES
- Cn2nc(c(NC(=O)c1c(ccs1)Cl)c2C(C)(C)C)C(C)(C)C
- Standard InChI
- InChI=1S/C17H24ClN3OS/c1-16(2,3)13-11(14(17(4,5)6)21(7)20-13)19-15(22)12-10(18)8-9-23-12/h8-9H,1-7H3,(H,19,22)
- Stored Murcko scaffold
- n1cc(c[nH]1)N[CH]c2sccc2
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
- 3
- 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
- 75.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 353.912 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.443
- 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 · 26726709