Molecule card · MolClass #29354
24799962
24799962: 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
- 24799962Antifungal Pump Inhibitors · compound_name24799962Mitochondrial Fusion · compound_name
- MolClass ID
- 29354
- InChIKey
- NGKCQIOPHKBBOU-VPKVUBIPSA-N
- Canonical SMILES
- O=C4N(CC3CC(c2cccc1OCOc12)N5CCCC345)c6ccccc6
- Standard InChI
- InChI=1S/C22H22N2O3/c25-21-22-10-5-11-24(22)18(17-8-4-9-19-20(17)27-14-26-19)12-15(22)13-23(21)16-6-2-1-3-7-16/h1-4,6-9,15,18H,5,10-14H2/t15-,18-,22-/m0/s1
- Stored Murcko scaffold
- O1c2cccc(c2OC1)C3N4CCCC54[CH]N(c6ccccc6)CC5C3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.423 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.711
- 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 · 24799962
Mitochondrial Fusion
Dataset #19 · 24799962