Molecule card · MolClass #32353
24794125
24794125: 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
- 24794125Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32353
- InChIKey
- YHBDEISEYCJNRG-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c2cccc1c(ccnc12)N3CCOCC3
- Standard InChI
- InChI=1S/C13H13N3O3/c17-16(18)12-3-1-2-10-11(4-5-14-13(10)12)15-6-8-19-9-7-15/h1-5H,6-9H2
- Stored Murcko scaffold
- n1ccc(c2ccccc12)N3CCOCC3
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
- 3
- 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
- 68.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 259.261 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.946
- 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 · 24794125