Molecule card · MolClass #30522
4262764
4262764: 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
- 4262764Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30522
- InChIKey
- KEQAQYZTEGSDHS-UHFFFAOYSA-N
- Canonical SMILES
- COC=2C=NN(c1ccccc1)C(=O)C=2N(C)C
- Standard InChI
- InChI=1S/C13H15N3O2/c1-15(2)12-11(18-3)9-14-16(13(12)17)10-7-5-4-6-8-10/h4-9H,1-3H3
- Stored Murcko scaffold
- N1=CC=C[CH]N1c2ccccc2
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 245.278 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.538
- 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 · 4262764