Molecule card · MolClass #49229

24816047

24816047: 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: 24816047Mitochondrial Fusion · compound_name
MolClass ID: 49229
InChIKey: HSEDPKVWJRSING-UHFFFAOYSA-N
Canonical SMILES: CCCCN(CC)S(=O)(=O)c1ccc(cc1)C(=O)N(CCCN(C)C)c3nc2cc(C)cc(C)c2s3
Standard InChI: InChI=1S/C27H38N4O3S2/c1-7-9-16-30(8-2)36(33,34)23-13-11-22(12-14-23)26(32)31(17-10-15-29(5)6)27-28-24-19-20(3)18-21(4)25(24)35-27/h11-14,18-19H,7-10,15-17H2,1-6H3
Stored Murcko scaffold: [N]([CH]c1ccccc1)c2nc3ccccc3s2

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.

24815578#49234
24815566#49235

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 530.749 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.779; 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 · 24816047