Molecule card · MolClass #42999

856147

856147: 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: 856147Mitochondrial Fusion · compound_name
MolClass ID: 42999
InChIKey: ZMSSPUGCYFGQTI-UHFFFAOYSA-N
Canonical SMILES: CN3C(=O)c2c(nc(NCC(O)CO)n2(CCc1ccccc1))N(C)C3(=O)
Standard InChI: InChI=1S/C18H23N5O4/c1-21-15-14(16(26)22(2)18(21)27)23(9-8-12-6-4-3-5-7-12)17(20-15)19-10-13(25)11-24/h3-7,13,24-25H,8-11H2,1-2H3,(H,19,20)
Stored Murcko scaffold: n1cnc2ncn(c2c1)CCc3ccccc3

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.

856042#46768
4263496#48772

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 373.407 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.901; 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 · 856147