Structure of molecule 47410

Molecule card · MolClass #47410

17512919

17512919: 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
17512919Mitochondrial Fusion · compound_name
MolClass ID
47410
InChIKey
UBSJSXRIOHCVHQ-NFFVHWSESA-N
Canonical SMILES
CC(=O)C(=NNc1ccccc1Cl)Sc4nnc(C(O)c2ccccc2)n4(c3ccccc3)
Standard InChI
InChI=1S/C24H20ClN5O2S/c1-16(31)23(28-26-20-15-9-8-14-19(20)25)33-24-29-27-22(21(32)17-10-4-2-5-11-17)30(24)18-12-6-3-7-13-18/h2-15,21,26,32H,1H3/b28-23-
Stored Murcko scaffold
n1nc(n(c1SC=NNc2ccccc2)-c3ccccc3)Cc4ccccc4

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
117.7 Ų
CDK 2.12 · 2026-08-19
Molecular weight
477.968 g/mol
CDK 2.12 · 2026-08-19
XLogP
7.16
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 · 17512919