Molecule card · MolClass #27886
4245513
4245513: 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
- 4245513Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27886
- InChIKey
- XKVHMXSNAAHUEQ-PEZBUJJGSA-N
- Canonical SMILES
- CN2CCCCCC2(=NC=1CCCCC=1(C#N))
- Standard InChI
- InChI=1S/C14H21N3/c1-17-10-6-2-3-9-14(17)16-13-8-5-4-7-12(13)11-15/h2-10H2,1H3/b16-14-
- Stored Murcko scaffold
- N(C1=CCCCC1)=C2NCCCCC2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 39.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 231.337 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.171
- 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 · 4245513