Molecule card · MolClass #44244

24817756

24817756: 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: 24817756Mitochondrial Fusion · compound_name
MolClass ID: 44244
InChIKey: UZMDHQWSNYPCBC-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(C)n1C(CC(=O)O)c2ccc(C#N)cc2
Standard InChI: InChI=1S/C16H16N2O2/c1-11-3-4-12(2)18(11)15(9-16(19)20)14-7-5-13(10-17)6-8-14/h3-8,15H,9H2,1-2H3,(H,19,20)
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
4243587#44703
24820734#45402
24828263#45591
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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 268.311 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.671; 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 · 24817756