Molecule card · MolClass #38582

7965458

7965458: 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: 7965458Mitochondrial Fusion · compound_name
MolClass ID: 38582
InChIKey: JAZQDHDQOMLUGI-UHFFFAOYSA-N
Canonical SMILES: COc1ccccc1N4CN3C(=O)CC(c2ccc(cc2)SC)C(C#N)=C3SC4
Standard InChI: InChI=1S/C22H21N3O2S2/c1-27-20-6-4-3-5-19(20)24-13-25-21(26)11-17(18(12-23)22(25)29-14-24)15-7-9-16(28-2)10-8-15/h3-10,17H,11,13-14H2,1-2H3
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
7968713#37015
7968300#37431
7965083#37436
7965971#37459
7967630#37614
7968902#37755
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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 423.554 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.96; 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 · 7965458