Molecule card · MolClass #51813

14727564

14727564: 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: 14727564Mitochondrial Fusion · compound_name
MolClass ID: 51813
InChIKey: IGCAJRSSHQTDQO-UHFFFAOYSA-N
Canonical SMILES: CCn5nccc5(C(=O)Nc1ccc(cc1)S(=O)(=O)NC34(CC2CC(CC(C2)C3)C4))
Standard InChI: InChI=1S/C22H28N4O3S/c1-2-26-20(7-8-23-26)21(27)24-18-3-5-19(6-4-18)30(28,29)25-22-12-15-9-16(13-22)11-17(10-15)14-22/h3-8,15-17,25H,2,9-14H2,1H3,(H,24,27)
Stored Murcko scaffold: n1ccc([CH]Nc2ccc(SNC34CC5CC(CC(C5)C3)C4)cc2)[nH]1

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.

No other molecules currently have this stored scaffold.

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 428.55 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.731; 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 · 14727564