Structure of molecule 47670

Molecule card · MolClass #47670

24831456

24831456: 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
24831456Mitochondrial Fusion · compound_name
MolClass ID
47670
InChIKey
NEFZWPZYUJWWTO-UHFFFAOYSA-N
Canonical SMILES
COCC(C)NC(=O)CSC4=NC2=NN(c1ccccc1)C(=O)C2=C3CCCCCN34
Standard InChI
InChI=1S/C22H27N5O3S/c1-15(13-30-2)23-18(28)14-31-22-24-20-19(17-11-7-4-8-12-26(17)22)21(29)27(25-20)16-9-5-3-6-10-16/h3,5-6,9-10,15H,4,7-8,11-14H2,1-2H3,(H,23,28)
Stored Murcko scaffold
N1=CN2C(=c3cn(nc13)-c4ccccc4)CCCCC2

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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
111.9 Ų
CDK 2.12 · 2026-08-19
Molecular weight
441.548 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.777
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 · 24831456