Structure of molecule 48074

Molecule card · MolClass #48074

24785319

24785319: 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
24785319Mitochondrial Fusion · compound_name
MolClass ID
48074
InChIKey
CTUVQGKZLKKYKX-UHFFFAOYSA-N
Canonical SMILES
COc2cc3C(=O)N(C)C(c1cccs1)C(C(=O)NCCN(C)C)c3(cc2(OC))
Standard InChI
InChI=1S/C21H27N3O4S/c1-23(2)9-8-22-20(25)18-13-11-15(27-4)16(28-5)12-14(13)21(26)24(3)19(18)17-7-6-10-29-17/h6-7,10-12,18-19H,8-9H2,1-5H3,(H,22,25)
Stored Murcko scaffold
[N]1[CH]c2ccccc2CC1c3sccc3

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
99.35 Ų
CDK 2.12 · 2026-08-19
Molecular weight
417.524 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.657
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Mitochondrial Fusion

    Dataset #19 · 24785319