Molecule card · MolClass #29962
14736670
14736670: 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
- 14736670Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29962
- InChIKey
- MFRSNXFFHFJLFV-UHFFFAOYSA-N
- Canonical SMILES
- CCCNC2=C(N)N(c1ccccc1)C(=O)NC2(=O)
- Standard InChI
- InChI=1S/C13H16N4O2/c1-2-8-15-10-11(14)17(13(19)16-12(10)18)9-6-4-3-5-7-9/h3-7,15H,2,8,14H2,1H3,(H,16,18,19)
- Stored Murcko scaffold
- c1ccc(cc1)N2C=C[CH]N[CH]2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 260.292 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.689
- 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 · 14736670