Molecule card · MolClass #41820

24783632

24783632: 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: 24783632Mitochondrial Fusion · compound_name
MolClass ID: 41820
InChIKey: NVNPUWFSXGKKCC-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C3=NNC4(c1ccc(C)cc1)(C(=O)N(c2ccc(C)cc2)C(=O)C34)
Standard InChI: InChI=1S/C21H19N3O4/c1-12-4-8-14(9-5-12)21-16(17(22-23-21)19(26)28-3)18(25)24(20(21)27)15-10-6-13(2)7-11-15/h4-11,16,23H,1-3H3
Stored Murcko scaffold: N1=CC2[CH]N([CH]C2(N1)c3ccccc3)c4ccccc4

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.

22400756#40285
17387667#40369
17505281#40966
22402631#41009

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; 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: 88.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 377.394 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.791; 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 · 24783632