Molecule card · MolClass #33360

24821486

24821486: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 24821486Antifungal Pump Inhibitors · compound_name
24821486Mitochondrial Fusion · compound_name
MolClass ID: 33360
InChIKey: ATWQGOUWTPWHOB-UHFFFAOYSA-N
Canonical SMILES: CCCNC(=O)C24(CCC(C)(c1nc3cc(C)c(C)cc3(nc12))C4(C)(C))
Standard InChI: InChI=1S/C22H29N3O/c1-7-10-23-19(26)22-9-8-21(6,20(22,4)5)17-18(22)25-16-12-14(3)13(2)11-15(16)24-17/h11-12H,7-10H2,1-6H3,(H,23,26)
Stored Murcko scaffold: n1c2ccccc2nc3c1C4CCC3C4

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.

26663243#28249
863167#33723
24809548#37071
24789025#40729
24793625#41270
14736143#42906
14743362#42931

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 54.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 351.486 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.985; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 24821486
Mitochondrial Fusion
Dataset #19 · 24821486