Molecule card · MolClass #46668

4245729

4245729: 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: 4245729Mitochondrial Fusion · compound_name
MolClass ID: 46668
InChIKey: RVBKBMLAJMTECW-UHFFFAOYSA-N
Canonical SMILES: O=C(CN3C=Nc2c(nnn2(Cc1ccc(cc1)Cl))C3(=O))NCC4CCCO4
Standard InChI: InChI=1S/C18H19ClN6O3/c19-13-5-3-12(4-6-13)9-25-17-16(22-23-25)18(27)24(11-21-17)10-15(26)20-8-14-2-1-7-28-14/h3-6,11,14H,1-2,7-10H2,(H,20,26)
Stored Murcko scaffold: n1nn(c2N=CN([CH]c12)C[CH]NCC3OCCC3)Cc4ccccc4

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.

7969609#45128
4247728#46660
4250715#46729

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 402.835 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.161; 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 · 4245729