Molecule card · MolClass #30472
26730353
26730353: 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
- 26730353Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30472
- InChIKey
- LNYUQSODHLBDFH-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)CC1(CCCCC1)CC(=O)Nc2cc3ccccc3(cn2)
- Standard InChI
- InChI=1S/C19H22N2O3/c22-17(11-19(12-18(23)24)8-4-1-5-9-19)21-16-10-14-6-2-3-7-15(14)13-20-16/h2-3,6-7,10,13H,1,4-5,8-9,11-12H2,(H,23,24)(H,20,21,22)
- Stored Murcko scaffold
- n1cc2ccccc2cc1N[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.
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.39 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.227
- 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 · 26730353