Molecule card · MolClass #41957

861413

861413: 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: 861413Mitochondrial Fusion · compound_name
MolClass ID: 41957
InChIKey: FVAZHGFOSSHRCS-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(c(C)c1)N4C(=O)C5ON(c2ccccc2)C(c3ccncc3)C5(C4(=O))
Standard InChI: InChI=1S/C24H21N3O3/c1-15-8-9-19(16(2)14-15)26-23(28)20-21(17-10-12-25-13-11-17)27(30-22(20)24(26)29)18-6-4-3-5-7-18/h3-14,20-22H,1-2H3
Stored Murcko scaffold: n1ccc(cc1)C2N(OC3[CH]N([CH]C32)c4ccccc4)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.

861800#41010
861445#41942
861569#43102
861494#43160

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 62.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 399.443 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.922; 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 · 861413