Molecule card · MolClass #42193

863213

863213: 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: 863213Mitochondrial Fusion · compound_name
MolClass ID: 42193
InChIKey: FKCWFVMXFQMODM-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(o1)C(=O)C5=C(O)C(=O)N(CCCN2CCOCC2)C45(C(=O)N(C)c3ccccc34)
Standard InChI: InChI=1S/C25H27N3O6/c1-16-8-9-19(34-16)21(29)20-22(30)23(31)28(11-5-10-27-12-14-33-15-13-27)25(20)17-6-3-4-7-18(17)26(2)24(25)32/h3-4,6-9,30H,5,10-15H2,1-2H3
Stored Murcko scaffold: [N]1[CH]C2(C(=C[CH]N2CCCN3CCOCC3)[CH]c4occc4)c5ccccc15

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.

863490#42208
862396#42216

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; 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: 103.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 465.499 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.312; 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 · 863213