Structure of molecule 50388

Molecule card · MolClass #50388

17513560

17513560: 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
17513560Mitochondrial Fusion · compound_name
MolClass ID
50388
InChIKey
JSLFMQXCOCNGKU-XDJHFCHBSA-N
Canonical SMILES
CC(NN2CCCCC2(c1cccnc1))=C4C(=O)NC(N(C3CCCCC3)C4(=O))=S
Standard InChI
InChI=1S/C22H29N5O2S/c1-15(25-26-13-6-5-11-18(26)16-8-7-12-23-14-16)19-20(28)24-22(30)27(21(19)29)17-9-3-2-4-10-17/h7-8,12,14,17-18,25H,2-6,9-11,13H2,1H3,(H,24,28,30)/b19-15+
Stored Murcko scaffold
n1cccc(c1)C2N(NC=C3[CH]N[CH]N([CH]3)C4CCCCC4)CCCC2

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
109.66 Ų
CDK 2.12 · 2026-08-19
Molecular weight
427.565 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.479
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 · 17513560