Molecule card · MolClass #27638
850390
850390: 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
- 850390Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27638
- InChIKey
- JIYQEGVUIRJANB-UHFFFAOYSA-N
- Canonical SMILES
- COc2cccc3C1C=CCC1C(Nc23)C(=O)O
- Standard InChI
- InChI=1S/C14H15NO3/c1-18-11-7-3-6-9-8-4-2-5-10(8)13(14(16)17)15-12(9)11/h2-4,6-8,10,13,15H,5H2,1H3,(H,16,17)
- Stored Murcko scaffold
- c1ccc2c(c1)NCC3CC=CC23
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.
- 654089#10990
- 24823404#25997
- 22405080#26444
- 49644894#30634
- 47194046#31066
- 22415016#46034
- 24798052#49483
- NC(=O)c1cccc2C3C=CCC3C(Nc21)C(O)=O#151058
- NS(=O)(=O)c1ccc2NC(C3CC=CC3c2c1)C(O)=O#151059
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 245.274 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.896
- 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 · 850390