Molecule card · MolClass #27286
3716711
3716711: 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
- 3716711Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27286
- InChIKey
- FFXMVUMMUXZKDR-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(no1)NC(=O)COn3nnc2ccccc23
- Standard InChI
- InChI=1S/C12H11N5O3/c1-8-6-11(15-20-8)13-12(18)7-19-17-10-5-3-2-4-9(10)14-16-17/h2-6H,7H2,1H3,(H,13,15,18)
- Stored Murcko scaffold
- n1nn(OC[CH]Nc2nocc2)c3ccccc13
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.
- 3717587#36411
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
- 95.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.248 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.13
- 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 · 3716711