Molecule card · MolClass #29037
26730113
26730113: 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
- 26730113Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29037
- InChIKey
- YJOYDFUXUSJWFN-UHFFFAOYSA-N
- Canonical SMILES
- CN1N=CC(=C(C1(=O))Cl)N(C)NC(=O)Nc2ccccc2
- Standard InChI
- InChI=1S/C13H14ClN5O2/c1-18(10-8-15-19(2)12(20)11(10)14)17-13(21)16-9-6-4-3-5-7-9/h3-8H,1-2H3,(H2,16,17,21)
- Stored Murcko scaffold
- n1ncc(cc1)NN[CH]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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.736 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.341
- 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 · 26730113