Molecule card · MolClass #29939
24824486
24824486: 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
- 24824486Antifungal Pump Inhibitors · compound_name24824486Mitochondrial Fusion · compound_name
- MolClass ID
- 29939
- InChIKey
- DBGSEGZBLBIVBH-UHFFFAOYSA-N
- Canonical SMILES
- N=C(Cn1cncn1)NOC(=O)c2ccc(cc2)Cl
- Standard InChI
- InChI=1S/C11H10ClN5O2/c12-9-3-1-8(2-4-9)11(18)19-16-10(13)5-17-7-14-6-15-17/h1-4,6-7H,5H2,(H2,13,16)
- Stored Murcko scaffold
- n1cnn(c1)C[CH]NO[CH]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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 279.683 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.052
- 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 · 24824486
Mitochondrial Fusion
Dataset #19 · 24824486