Molecule card · MolClass #25884
4257635
4257635: 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
- 4257635Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25884
- InChIKey
- ASJDFTVDWMHREQ-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C1=CN=C2C(C#N)=C3NCCCC3(=CN2(C1(=O)))
- Standard InChI
- InChI=1S/C15H14N4O3/c1-2-22-15(21)11-7-18-13-10(6-16)12-9(4-3-5-17-12)8-19(13)14(11)20/h7-8,17H,2-5H2,1H3
- Stored Murcko scaffold
- N=1C=C[CH]N2C=C3C(=CC12)NCCC3
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.
No other molecules currently have this stored scaffold.
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 298.297 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.367
- 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 · 4257635