Molecule card · MolClass #37524

865338

865338: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 865338Mitochondrial Fusion · compound_name
MolClass ID: 37524
InChIKey: AJHNSIOCFMVBSS-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)C3CC(=O)N4CN(Cc2ccco2)CSC4(=C3(C#N))
Standard InChI: InChI=1S/C20H19N3O3S/c1-25-15-6-4-14(5-7-15)17-9-19(24)23-12-22(11-16-3-2-8-26-16)13-27-20(23)18(17)10-21/h2-8,17H,9,11-13H2,1H3
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
864886#37130
864997#37144
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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 381.45 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.337; 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 · 865338