Molecule card · MolClass #44880

862519

862519: 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: 862519Mitochondrial Fusion · compound_name
MolClass ID: 44880
InChIKey: HEPOAYPHPZOHIU-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccccc1C4C5C(=O)N(c2ccccc2)C(=O)C5(ON4(c3ccccc3))
Standard InChI: InChI=1S/C25H22N2O4/c1-2-30-20-16-10-9-15-19(20)22-21-23(31-27(22)18-13-7-4-8-14-18)25(29)26(24(21)28)17-11-5-3-6-12-17/h3-16,21-23H,2H2,1H3
Stored Murcko scaffold: O1N(c2ccccc2)C(c3ccccc3)C4[CH]N([CH]C14)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.

864239#42144
863903#44949
861909#46514
JFD 03552#81030

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 59.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 414.454 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.849; 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 · 862519