Structure of molecule 45444

Molecule card · MolClass #45444

7974479

7974479: 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
7974479Mitochondrial Fusion · compound_name
MolClass ID
45444
InChIKey
VKBULPRZNBBWFY-UHFFFAOYSA-N
Canonical SMILES
CC(=O)N(c1ccccc1)C3C(=O)N(c2ccccc2)C(=O)S3
Standard InChI
InChI=1S/C17H14N2O3S/c1-12(20)18(13-8-4-2-5-9-13)16-15(21)19(17(22)23-16)14-10-6-3-7-11-14/h2-11,16H,1H3
Stored Murcko scaffold
[N](c1ccccc1)C2S[CH]N([CH]2)c3ccccc3

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
82.99 Ų
CDK 2.12 · 2026-08-19
Molecular weight
326.371 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.154
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 · 7974479