Molecule card · MolClass #27649
47204304
47204304: 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
- 47204304Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27649
- InChIKey
- XPSHOQZAOPEZGZ-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCc3c(C1)c2ccccc2n3(C(=O)CCl)
- Standard InChI
- InChI=1S/C15H16ClNO/c1-10-6-7-14-12(8-10)11-4-2-3-5-13(11)17(14)15(18)9-16/h2-5,10H,6-9H2,1H3
- Stored Murcko scaffold
- [N]1c2ccccc2C3=C1CCCC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 261.747 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.361
- 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 · 47204304