Molecule card · MolClass #29020
24798689
24798689: 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
- 24798689Antifungal Pump Inhibitors · compound_name24798689Mitochondrial Fusion · compound_name
- MolClass ID
- 29020
- InChIKey
- WRHGPMOZOKMKEY-WZONZLPQSA-N
- Canonical SMILES
- Cn3cc(CN2CC1(C)(CC2(CC(C)(C)C1)))c(n3)c4ccc5OCCOc5(c4)
- Standard InChI
- InChI=1S/C23H31N3O2/c1-22(2)10-18-11-23(3,14-22)15-26(18)13-17-12-25(4)24-21(17)16-5-6-19-20(9-16)28-8-7-27-19/h5-6,9,12,18H,7-8,10-11,13-15H2,1-4H3/t18-,23-/m1/s1
- Stored Murcko scaffold
- n1[nH]cc(c1-c2ccc3OCCOc3c2)CN4CC5CCCC4C5
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 39.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 381.512 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.303
- 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 · 24798689
Mitochondrial Fusion
Dataset #19 · 24798689