Molecule card · MolClass #31399
847742
847742: 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
- 847742Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31399
- InChIKey
- COZBOJCTHHKAAZ-UHFFFAOYSA-N
- Canonical SMILES
- CCn2nnc(NC(=O)c1c(cccc1(OC))OC)n2
- Standard InChI
- InChI=1S/C12H15N5O3/c1-4-17-15-12(14-16-17)13-11(18)10-8(19-2)6-5-7-9(10)20-3/h5-7H,4H2,1-3H3,(H,13,15,18)
- Stored Murcko scaffold
- n1nc(n[nH]1)N[CH]c2ccccc2
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.
- 24792963#30144
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 277.28 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.721
- 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 · 847742