Molecule card · MolClass #31644
49681762
49681762: 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
- 49681762Antifungal Pump Inhibitors · compound_name26719787Mitochondrial Fusion · compound_name
- MolClass ID
- 31644
- InChIKey
- UBRKDAVQCKZSPO-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)CC4CCCCN4(CC(=O)N2c3ccccc3(C(=O)Nc1cccnc12))
- Standard InChI
- InChI=1S/C24H31N5O2/c1-3-27(4-2)16-18-10-7-8-15-28(18)17-22(30)29-21-13-6-5-11-19(21)24(31)26-20-12-9-14-25-23(20)29/h5-6,9,11-14,18H,3-4,7-8,10,15-17H2,1-2H3,(H,26,31)
- Stored Murcko scaffold
- n1cccc2N[CH]c3ccccc3N([CH]CN4CCCCC4)c12
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 421.536 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.534
- 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 · 49681762
Mitochondrial Fusion
Dataset #19 · 26719787