Molecule card · MolClass #32224
14728038
14728038: 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
- 14728038Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32224
- InChIKey
- ICNQMBJSVOIODG-GDNBJRDFSA-N
- Canonical SMILES
- Cc1ccc(cc1)OC=C2OC(=O)c3ccccc23
- Standard InChI
- InChI=1S/C16H12O3/c1-11-6-8-12(9-7-11)18-10-15-13-4-2-3-5-14(13)16(17)19-15/h2-10H,1H3/b15-10-
- Stored Murcko scaffold
- O(C=C1O[CH]c2ccccc12)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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 35.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 252.265 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.329
- 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 · 14728038