Molecule card · MolClass #45591

24828263

24828263: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 24828263Mitochondrial Fusion · compound_name
MolClass ID: 45591
InChIKey: USHZIIAOSVZCEC-UHFFFAOYSA-N
Canonical SMILES: Cc2c(C)n(Cc1ccccc1)c(NC(=O)CCl)c2(C#N)
Standard InChI: InChI=1S/C16H16ClN3O/c1-11-12(2)20(10-13-6-4-3-5-7-13)16(14(11)9-18)19-15(21)8-17/h3-7H,8,10H2,1-2H3,(H,19,21)
Stored Murcko scaffold: c1ccc(cc1)Cn2cccc2

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.

ZINC27063207#23820
24817967#27476
14729616#35322
24821258#39623
24818306#41058
14739991#42117
4251998#42189
24818159#42435
4249332#44173
24817756#44244
4243587#44703
24820734#45402
24821738#47897
S 01402#81218
S 14619#81308
S 14672#81309
CCCS(=O)(=O)c1c(C)c(C)n(Cc2ccccc2)c1N#154954

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 301.771 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.874; 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.

Mitochondrial Fusion
Dataset #19 · 24828263