Molecule card · MolClass #36325

865915

865915: 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: 865915Mitochondrial Fusion · compound_name
MolClass ID: 36325
InChIKey: XFMAVVIPHIDUBH-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)N3CN2C(=O)CC(C(C#N)=C2SC3)c4cccs4
Standard InChI: InChI=1S/C19H17N3O2S2/c1-24-14-6-4-13(5-7-14)21-11-22-18(23)9-15(17-3-2-8-25-17)16(10-20)19(22)26-12-21/h2-8,15H,9,11-12H2,1H3
Stored Murcko scaffold: s1cccc1C2C=C3SCN(c4ccccc4)CN3[CH]C2

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.

865860#36009
14737033#36166
865589#36340
7966657#37191

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 383.49 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.28; 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 · 865915