Molecule card · MolClass #29986
51087867
51087867: 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
- 51087867Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29986
- InChIKey
- YYYBGGGFJNZMAQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cccc(C(C)n2nnc1ccccc12)c3(O)
- Standard InChI
- InChI=1S/C15H15N3O/c1-10-6-5-7-12(15(10)19)11(2)18-14-9-4-3-8-13(14)16-17-18/h3-9,11,19H,1-2H3
- Stored Murcko scaffold
- n1nn(c2ccccc12)Cc3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 253.3 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.06
- 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 · 51087867