Molecule card · MolClass #36683

7967127

7967127: 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: 7967127Mitochondrial Fusion · compound_name
MolClass ID: 36683
InChIKey: ALOUOICPOXTRCA-UHFFFAOYSA-N
Canonical SMILES: N#CC=1C(CC(=O)N2CN(CSC=12)c3ccccc3)c4ccccc4Cl
Standard InChI: InChI=1S/C20H16ClN3OS/c21-18-9-5-4-8-15(18)16-10-19(25)24-12-23(14-6-2-1-3-7-14)13-26-20(24)17(16)11-22/h1-9,16H,10,12-13H2
Stored Murcko scaffold: S1C2=CC(c3ccccc3)C[CH]N2CN(c4ccccc4)C1

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.

4896058#9937
865677#30998
7967169#37008
7968713#37015
7968300#37431
7965083#37436
7965971#37459
7967630#37614
7968902#37755
7965458#38582
865253#39361

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 381.88 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.925; 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 · 7967127