Molecule card · MolClass #33560
24787244
24787244: 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
- 24787244Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33560
- InChIKey
- DZRSRWZRQUUFNV-UHFFFAOYSA-N
- Canonical SMILES
- CCCN1CCC(CC1)N2CCCC(C2)C(=O)O
- Standard InChI
- InChI=1S/C14H26N2O2/c1-2-7-15-9-5-13(6-10-15)16-8-3-4-12(11-16)14(17)18/h12-13H,2-11H2,1H3,(H,17,18)
- Stored Murcko scaffold
- N1CCC(N2CCCCC2)CC1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 254.369 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.156
- 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 · 24787244