Molecule card · MolClass #27269
51087124
51087124: 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
- 51087124Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27269
- InChIKey
- AEBCBKZEUCHIMQ-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(Oc1ccc(cc1)Cl)C(=O)NCc2nnc(O)c3ccccc23
- Standard InChI
- InChI=1S/C19H18ClN3O3/c1-19(2,26-13-9-7-12(20)8-10-13)18(25)21-11-16-14-5-3-4-6-15(14)17(24)23-22-16/h3-10H,11H2,1-2H3,(H,21,25)(H,23,24)
- Stored Murcko scaffold
- n1nc(c2ccccc2c1)CN[CH]COc3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 371.818 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.672
- 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 · 51087124