Molecule card · MolClass #26037
22413906
22413906: 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
- 22413906Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26037
- InChIKey
- YCVAYLRJSXVGTO-UHFFFAOYSA-N
- Canonical SMILES
- CC24(CCCC=3C(O)=CC(=O)N(c1ccccc12)C=34)
- Standard InChI
- InChI=1S/C16H15NO2/c1-16-8-4-5-10-13(18)9-14(19)17(15(10)16)12-7-3-2-6-11(12)16/h2-3,6-7,9,18H,4-5,8H2,1H3
- Stored Murcko scaffold
- c1ccc2c(c1)N3[CH]C=CC4=C3C2CCC4
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 40.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 253.296 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.486
- 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 · 22413906