Molecule card · MolClass #26312
7977866
7977866: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 7977866Antifungal Pump Inhibitors · compound_name7977866Mitochondrial Fusion · compound_name
- MolClass ID
- 26312
- InChIKey
- KQWXKPHPXIJLNH-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)C(Cc1ccccc1)N3C(=O)NC2NC(=O)NC23
- Standard InChI
- InChI=1S/C13H14N4O4/c18-11(19)8(6-7-4-2-1-3-5-7)17-10-9(15-13(17)21)14-12(20)16-10/h1-5,8-10H,6H2,(H,15,21)(H,18,19)(H2,14,16,20)
- Stored Murcko scaffold
- c1ccc(cc1)CCN2[CH]NC3N[CH]NC23
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.275 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -2.253
- 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 · 7977866
Mitochondrial Fusion
Dataset #19 · 7977866