Molecule card · MolClass #28455
24829352
24829352: 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
- 24829352Antifungal Pump Inhibitors · compound_name24829352Mitochondrial Fusion · compound_name
- MolClass ID
- 28455
- InChIKey
- DBUQZJRVWKXXFD-UHFFFAOYSA-N
- Canonical SMILES
- CC2(C)(CC=C(NNC(=O)c1cccnc1)C(=O)C2)
- Standard InChI
- InChI=1S/C14H17N3O2/c1-14(2)6-5-11(12(18)8-14)16-17-13(19)10-4-3-7-15-9-10/h3-5,7,9,16H,6,8H2,1-2H3,(H,17,19)
- Stored Murcko scaffold
- n1cccc(c1)[CH]NNC=2[CH]CCCC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 259.304 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.987
- 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 · 24829352
Mitochondrial Fusion
Dataset #19 · 24829352