Molecule card · MolClass #31976
24788118
24788118: 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
- 24788118Antifungal Pump Inhibitors · compound_name24788118Mitochondrial Fusion · compound_name
- MolClass ID
- 31976
- InChIKey
- ZHENHVWOBHIWTC-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CN1C(=O)CCC1(=O))NNc2ccc3ccccc3(c2)
- Standard InChI
- InChI=1S/C16H15N3O3/c20-14(10-19-15(21)7-8-16(19)22)18-17-13-6-5-11-3-1-2-4-12(11)9-13/h1-6,9,17H,7-8,10H2,(H,18,20)
- Stored Murcko scaffold
- c1ccc2cc(ccc2c1)NN[CH]CN3[CH]CC[CH]3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 297.309 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.552
- 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 · 24788118
Mitochondrial Fusion
Dataset #19 · 24788118