Molecule card · MolClass #48763

7971522

7971522: 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: 7971522Mitochondrial Fusion · compound_name
MolClass ID: 48763
InChIKey: GQUNXVOAWYKGPK-MSUUIHNZSA-N
Canonical SMILES: COc1ccc(OC)c3c1N(C)C(=NC(=O)CN2C(=O)CCC2(=O))S3
Standard InChI: InChI=1S/C16H17N3O5S/c1-18-14-9(23-2)4-5-10(24-3)15(14)25-16(18)17-11(20)8-19-12(21)6-7-13(19)22/h4-5H,6-8H2,1-3H3/b17-16-
Stored Murcko scaffold: N([CH]CN1[CH]CC[CH]1)=C2Sc3ccccc3N2

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.

14733503#31865
7969837#45531

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 363.39 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.95; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 7971522