Molecule card · MolClass #48358

4264287

4264287: 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: 4264287Mitochondrial Fusion · compound_name
MolClass ID: 48358
InChIKey: AMCQWZMWCVFVQW-UHFFFAOYSA-N
Canonical SMILES: CC=2N=C(N(C)C(=O)C=2(Oc1ccccc1))SC
Standard InChI: InChI=1S/C13H14N2O2S/c1-9-11(17-10-7-5-4-6-8-10)12(16)15(2)13(14-9)18-3/h4-8H,1-3H3
Stored Murcko scaffold: n1cncc(Oc2ccccc2)c1

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.

26730243#29993
14741942#32981
AZM558#92554

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 262.329 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.28; 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 · 4264287