Molecule card · MolClass #37130

864886

864886: 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: 864886Mitochondrial Fusion · compound_name
MolClass ID: 37130
InChIKey: GHSSBWKLEGPJLW-UHFFFAOYSA-N
Canonical SMILES: N#CC=2C(CC(=O)N3CN(Cc1ccco1)CSC=23)c4ccc(cc4)Cl
Standard InChI: InChI=1S/C19H16ClN3O2S/c20-14-5-3-13(4-6-14)16-8-18(24)23-11-22(10-15-2-1-7-25-15)12-26-19(23)17(16)9-21/h1-7,16H,8,10-12H2
Stored Murcko scaffold: o1cccc1CN2CSC3=CC(c4ccccc4)C[CH]N3C2

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.

7964581#37021
864997#37144
865338#37524
865277#38017

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: 85.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 385.869 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.044; 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 · 864886