Molecule card · MolClass #28380
857486
857486: 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
- 857486Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28380
- InChIKey
- JGFKBJOFJYIEHR-DJKKODMXSA-N
- Canonical SMILES
- Oc3ccc(cc3(N=CC=1C(=O)CC(CC=1(O))c2ccco2))Cl
- Standard InChI
- InChI=1S/C17H14ClNO4/c18-11-3-4-14(20)13(8-11)19-9-12-15(21)6-10(7-16(12)22)17-2-1-5-23-17/h1-5,8-10,20-21H,6-7H2/b19-9+
- Stored Murcko scaffold
- N(=CC=1[CH]CC(c2occc2)CC1)c3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.751 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.746
- 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 · 857486