Molecule card · MolClass #31018
845347
845347: 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
- 845347Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31018
- InChIKey
- ODLYTPDXYHNVMT-UHFFFAOYSA-N
- Canonical SMILES
- CC=3N=C1CC(C)(C)CC(O)=C1C(c2ccccc2(F))C=3C(=O)N4CCOCC4
- Standard InChI
- InChI=1S/C23H27FN2O3/c1-14-19(22(28)26-8-10-29-11-9-26)20(15-6-4-5-7-16(15)24)21-17(25-14)12-23(2,3)13-18(21)27/h4-7,20,27H,8-13H2,1-3H3
- Stored Murcko scaffold
- N=1C=C([CH]N2CCOCC2)C(c3ccccc3)C4=CCCCC14
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 398.471 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.454
- 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 · 845347