Molecule card · MolClass #33589
7974442
7974442: 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
- 7974442Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33589
- InChIKey
- JRDKSFWJCCUJAO-UHFFFAOYSA-N
- Canonical SMILES
- CCCC(=O)Nc1c(C)nn(C(=O)CCC)c1(C)
- Standard InChI
- InChI=1S/C13H21N3O2/c1-5-7-11(17)14-13-9(3)15-16(10(13)4)12(18)8-6-2/h5-8H2,1-4H3,(H,14,17)
- Stored Murcko scaffold
- [N]1N=CC=C1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 251.325 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.999
- 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 · 7974442