Molecule card · MolClass #47326

24784637

24784637: 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: 24784637Mitochondrial Fusion · compound_name
MolClass ID: 47326
InChIKey: KMYBVHNBKGNQDJ-XDJHFCHBSA-N
Canonical SMILES: CCOC(=O)C(=NO)C2=NC(C)(C)Cc1cc(C)c(C)cc12
Standard InChI: InChI=1S/C17H22N2O3/c1-6-22-16(20)15(19-21)14-13-8-11(3)10(2)7-12(13)9-17(4,5)18-14/h7-8,21H,6,9H2,1-5H3/b19-15+
Stored Murcko scaffold: N1=Cc2ccccc2CC1

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.

1361117#16616
4251682#28299
24807801#30502
22414777#34081
24803092#38913
4248392#39946
14722741#40153
4242260#46229
24824131#46582
14724061#47604

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 302.369 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.416; 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 · 24784637