Molecule card · MolClass #31181
14731217
14731217: 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
- 14731217Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31181
- InChIKey
- FLINENSKWZJVQL-UHFFFAOYSA-N
- Canonical SMILES
- O=C4C1CC=C(CC1C(=O)N4(CC3OCCc2ccccc23))Cl
- Standard InChI
- InChI=1S/C18H18ClNO3/c19-12-5-6-14-15(9-12)18(22)20(17(14)21)10-16-13-4-2-1-3-11(13)7-8-23-16/h1-5,14-16H,6-10H2
- Stored Murcko scaffold
- O1CCc2ccccc2C1CN3[CH]C4CC=CCC4[CH]3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.794 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.334
- 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 · 14731217