Molecule card · MolClass #34347
49676694
49676694: 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
- 49676694Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34347
- InChIKey
- PTKOMVIMQJNZFY-UHFFFAOYSA-N
- Canonical SMILES
- OC(COCc1ccc(cc1)Cl)CN2CCCCC2
- Standard InChI
- InChI=1S/C15H22ClNO2/c16-14-6-4-13(5-7-14)11-19-12-15(18)10-17-8-2-1-3-9-17/h4-7,15,18H,1-3,8-12H2
- Stored Murcko scaffold
- O(Cc1ccccc1)CCCN2CCCCC2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.794 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.397
- 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 · 49676694