Molecule card · MolClass #41431

14745414

14745414: 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: 14745414Mitochondrial Fusion · compound_name
MolClass ID: 41431
InChIKey: KZXIXPOPZHAIFY-UHFFFAOYSA-N
Canonical SMILES: N#Cc5c(nc(N)c6c(N)nc1c(CC(=O)N1C34(CC2CC(CC(C2)C3)C4))c56)N7CCCC(O)C7
Standard InChI: InChI=1S/C26H31N7O2/c27-11-18-20-17-7-19(35)33(26-8-13-4-14(9-26)6-15(5-13)10-26)25(17)31-23(29)21(20)22(28)30-24(18)32-3-1-2-16(34)12-32/h13-16,34H,1-10,12H2,(H2,28,30)(H2,29,31)
Stored Murcko scaffold: n1cc2cnc3c(c2cc1N4CCCCC4)C[CH]N3C56CC7CC(CC(C7)C5)C6

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 145.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 473.571 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.729; 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 · 14745414