Molecule card · MolClass #32064
51087334
51087334: 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
- 51087334Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32064
- InChIKey
- VJKMYDVJILGKAQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(C)c(c1)c3nnc(NC(=O)C2=COCCO2)o3
- Standard InChI
- InChI=1S/C15H15N3O4/c1-9-3-4-10(2)11(7-9)14-17-18-15(22-14)16-13(19)12-8-20-5-6-21-12/h3-4,7-8H,5-6H2,1-2H3,(H,16,18,19)
- Stored Murcko scaffold
- n1nc(oc1N[CH]C=2OCCOC2)-c3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 301.298 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.818
- 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 · 51087334