Molecule card · MolClass #31282
24792612
24792612: 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
- 24792612Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31282
- InChIKey
- PBLXFXOUOKWVPF-UHFFFAOYSA-N
- Canonical SMILES
- CC2CCCCC2(NCC#CCOc1ccc(cc1)Cl)
- Standard InChI
- InChI=1S/C17H22ClNO/c1-14-6-2-3-7-17(14)19-12-4-5-13-20-16-10-8-15(18)9-11-16/h8-11,14,17,19H,2-3,6-7,12-13H2,1H3
- Stored Murcko scaffold
- C(#CCNC1CCCCC1)COc2ccccc2
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
- 1
- 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
- 21.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.816 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.626
- 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 · 24792612