Structure of molecule 36421

Molecule card · MolClass #36421

17512314

17512314: 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
17512314Mitochondrial Fusion · compound_name
MolClass ID
36421
InChIKey
SLIMGDFBHBKUFV-GSVIPDFHSA-N
Canonical SMILES
O=[N+]([O-])c1ccc(cc1)C3C4C(=NC2(CCCC2)N34)c5ccccc5
Standard InChI
InChI=1S/C20H19N3O2/c24-23(25)16-10-8-15(9-11-16)18-19-17(14-6-2-1-3-7-14)21-20(22(18)19)12-4-5-13-20/h1-3,6-11,18-19H,4-5,12-13H2/t18?,19-,22?/m1/s1
Stored Murcko scaffold
N1=C(c2ccccc2)C3N(C3c4ccccc4)C15CCCC5

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
2
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
58.51 Ų
CDK 2.12 · 2026-08-19
Molecular weight
333.385 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.169
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 · 17512314