Molecule card · MolClass #29512
14719014
14719014: 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
- 14719014Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29512
- InChIKey
- SMARVRHXKDJPOJ-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C=1N=C(N)C(=O)N(N=1)c2ccc(C)cc2
- Standard InChI
- InChI=1S/C13H14N4O3/c1-3-20-13(19)11-15-10(14)12(18)17(16-11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H2,14,15,16)
- Stored Murcko scaffold
- N=1C=NN([CH]C1)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.
- 860368#39851
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- 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
- 97.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 274.276 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.964
- 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 · 14719014