Structure of molecule 49267

Molecule card · MolClass #49267

24826012

24826012: 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
24826012Mitochondrial Fusion · compound_name
MolClass ID
49267
InChIKey
DIHAIQMNURSQGG-UHFFFAOYSA-N
Canonical SMILES
CC(C)c1ccc(cc1)NC(NCc2ccc3OCOc3(c2))=S
Standard InChI
InChI=1S/C18H20N2O2S/c1-12(2)14-4-6-15(7-5-14)20-18(23)19-10-13-3-8-16-17(9-13)22-11-21-16/h3-9,12H,10-11H2,1-2H3,(H2,19,20,23)
Stored Murcko scaffold
O1c2ccc(cc2OC1)CN[CH]Nc3ccccc3

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
74.61 Ų
CDK 2.12 · 2026-08-19
Molecular weight
328.43 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.295
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 · 24826012