Molecule card · MolClass #43585

857781

857781: 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: 857781Mitochondrial Fusion · compound_name
MolClass ID: 43585
InChIKey: YSJJSQGCRORVEN-UHFFFAOYSA-N
Canonical SMILES: CC3(C)(CC(=O)C=4C=C(C(=O)N1CCCC(C)(C)C1)C(=O)N(c2ccccc2)C=4(C3))
Standard InChI: InChI=1S/C25H30N2O3/c1-24(2)11-8-12-26(16-24)22(29)19-13-18-20(14-25(3,4)15-21(18)28)27(23(19)30)17-9-6-5-7-10-17/h5-7,9-10,13H,8,11-12,14-16H2,1-4H3
Stored Murcko scaffold: c1ccc(cc1)N2[CH]C(=CC=3[CH]CCCC32)[CH]N4CCCCC4

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: 5; 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: 57.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 406.518 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.569; 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 · 857781