Molecule card · MolClass #39623

24821258

24821258: 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: 24821258Mitochondrial Fusion · compound_name
MolClass ID: 39623
InChIKey: WENHWQURZXLMAE-UHFFFAOYSA-N
Canonical SMILES: Nc1ccc(cc1)C(CC(=O)O)n2cccc2
Standard InChI: InChI=1S/C13H14N2O2/c14-11-5-3-10(4-6-11)12(9-13(16)17)15-7-1-2-8-15/h1-8,12H,9,14H2,(H,16,17)
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
24818306#41058
14739991#42117
4251998#42189
24818159#42435
4249332#44173
24817756#44244
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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 230.263 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.659; 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.

Mitochondrial Fusion
Dataset #19 · 24821258