Molecule card · MolClass #30250
24824833
24824833: 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
- 24824833Antifungal Pump Inhibitors · compound_name24824833Mitochondrial Fusion · compound_name
- MolClass ID
- 30250
- InChIKey
- LLDVBSYIFZCNBW-UHFFFAOYSA-N
- Canonical SMILES
- NNC(=O)C4=NOC3COC1(CCN(CC1)c2ncccn2)OCC34
- Standard InChI
- InChI=1S/C15H20N6O4/c16-19-13(22)12-10-8-23-15(24-9-11(10)25-20-12)2-6-21(7-3-15)14-17-4-1-5-18-14/h1,4-5,10-11H,2-3,6-9,16H2,(H,19,22)
- Stored Murcko scaffold
- N=1OC2COC3(OCC2C1)CCN(c4ncccn4)CC3
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.
- 24822186#38775
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 348.358 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.609
- 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 · 24824833
Mitochondrial Fusion
Dataset #19 · 24824833