Molecule card · MolClass #41997

7965479

7965479: 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: 7965479Mitochondrial Fusion · compound_name
MolClass ID: 41997
InChIKey: AGJGHDIXVSQRJZ-UHFFFAOYSA-N
Canonical SMILES: COc4ccc3C=C(C(=O)NC2=C(C)N(C)N(c1ccccc1)C2(=O))SC(=O)c3c4(OC)
Standard InChI: InChI=1S/C23H21N3O5S/c1-13-19(22(28)26(25(13)2)15-8-6-5-7-9-15)24-21(27)17-12-14-10-11-16(30-3)20(31-4)18(14)23(29)32-17/h5-12H,1-4H3,(H,24,27)
Stored Murcko scaffold: S1[CH]c2ccccc2C=C1[CH]NC3=CNN([CH]3)c4ccccc4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 451.497 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.659; 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 · 7965479