Molecule card · MolClass #37015

7968713

7968713: 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: 7968713Mitochondrial Fusion · compound_name
MolClass ID: 37015
InChIKey: WGHQQXSBQFWGEQ-UHFFFAOYSA-N
Canonical SMILES: N#CC=1C(CC(=O)N2CN(CSC=12)c3ccccc3)c4c(cccc4Cl)Cl
Standard InChI: InChI=1S/C20H15Cl2N3OS/c21-16-7-4-8-17(22)19(16)14-9-18(26)25-11-24(13-5-2-1-3-6-13)12-27-20(25)15(14)10-23/h1-8,14H,9,11-12H2
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
7967127#36683
7967169#37008
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: 416.325 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.547; 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 · 7968713