Molecule card · MolClass #28767
24809348
24809348: 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
- 24809348Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28767
- InChIKey
- FSVQQIUGEQJKGY-UHFFFAOYSA-N
- Canonical SMILES
- CC=2CC(O)(c1ccccc1)N(N=2)C(=O)Cc3ccccc3
- Standard InChI
- InChI=1S/C18H18N2O2/c1-14-13-18(22,16-10-6-3-7-11-16)20(19-14)17(21)12-15-8-4-2-5-9-15/h2-11,22H,12-13H2,1H3
- Stored Murcko scaffold
- N1=CCC(c2ccccc2)N1[CH]Cc3ccccc3
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.
- 22416985#45002
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 52.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.144
- 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 · 24809348