Molecule card · MolClass #42214

848922

848922: 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: 848922Mitochondrial Fusion · compound_name
MolClass ID: 42214
InChIKey: JITJXNRZRRHLIV-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c1cccc(c1)N5C(=O)C4C(C(=O)NC2CC2)C3(C)(C=CC4(O3)C5(C(=O)NC(C)(C)C))
Standard InChI: InChI=1S/C27H33N3O6/c1-6-35-24(34)15-8-7-9-17(14-15)30-20(22(32)29-25(2,3)4)27-13-12-26(5,36-27)18(19(27)23(30)33)21(31)28-16-10-11-16/h7-9,12-14,16,18-20H,6,10-11H2,1-5H3,(H,28,31)(H,29,32)
Stored Murcko scaffold: O1C2C=CC13CN([CH]C3C2[CH]NC4CC4)c5ccccc5

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 114.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 495.568 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.578; 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 · 848922