Molecule card · MolClass #33631
47203474
47203474: 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
- 47203474Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33631
- InChIKey
- VDQOXCHGOFIDFN-UHFFFAOYSA-N
- Canonical SMILES
- COc2cccc(CNc1nnnn1(C))c2(OC)
- Standard InChI
- InChI=1S/C11H15N5O2/c1-16-11(13-14-15-16)12-7-8-5-4-6-9(17-2)10(8)18-3/h4-6H,7H2,1-3H3,(H,12,13,15)
- Stored Murcko scaffold
- n1n[nH]c(n1)NCc2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 249.27 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.62
- 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 · 47203474