Molecule card · MolClass #37755

7968902

7968902: 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: 7968902Mitochondrial Fusion · compound_name
MolClass ID: 37755
InChIKey: NHRWFZXWMCOFCE-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc(cc1)N3CN2C(=O)CC(C(C#N)=C2SC3)c4ccccc4Cl
Standard InChI: InChI=1S/C22H20ClN3O2S/c1-2-28-16-9-7-15(8-10-16)25-13-26-21(27)11-18(17-5-3-4-6-20(17)23)19(12-24)22(26)29-14-25/h3-10,18H,2,11,13-14H2,1H3
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
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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 425.933 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.263; 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 · 7968902