Molecule card · MolClass #49499

24797270

24797270: 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: 24797270Mitochondrial Fusion · compound_name
MolClass ID: 49499
InChIKey: ITGLLDDUPXJLRM-UHFFFAOYSA-N
Canonical SMILES: CCn1c(nnc1S)c3cc(nc2ccccc23)c4ccc(C)c(C)c4
Standard InChI: InChI=1S/C21H20N4S/c1-4-25-20(23-24-21(25)26)17-12-19(15-10-9-13(2)14(3)11-15)22-18-8-6-5-7-16(17)18/h5-12H,4H2,1-3H3,(H,24,26)
Stored Murcko scaffold: n1nc([nH]c1)-c2cc(nc3ccccc32)-c4ccccc4

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.

24835835#48923
17407131#51153

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: 82.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 360.477 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.123; 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 · 24797270