Molecule card · MolClass #26562
4249390
4249390: 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
- 4249390Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26562
- InChIKey
- GWTHLYJSIHTVPG-UHFFFAOYSA-N
- Canonical SMILES
- NC1=CC(=O)c3cccc2cccc1c23
- Standard InChI
- InChI=1S/C13H9NO/c14-11-7-12(15)10-6-2-4-8-3-1-5-9(11)13(8)10/h1-7H,14H2
- Stored Murcko scaffold
- c1cc2cccc3cccc(c1)c23
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 195.217 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.6
- 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 · 4249390