Molecule card · MolClass #28206
14741699
14741699: 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
- 14741699Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28206
- InChIKey
- XXUIZAYXUCISNF-GHRIWEEISA-N
- Canonical SMILES
- Oc3ccccc3(N=C1C=C(O)C(=O)c2ccccc12)
- Standard InChI
- InChI=1S/C16H11NO3/c18-14-8-4-3-7-12(14)17-13-9-15(19)16(20)11-6-2-1-5-10(11)13/h1-9,18-19H/b17-13+
- Stored Murcko scaffold
- N(c1ccccc1)=C2C=C[CH]c3ccccc23
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 265.264 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.04
- 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 · 14741699