Molecule card · MolClass #43368

24801735

24801735: 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: 24801735Mitochondrial Fusion · compound_name
MolClass ID: 43368
InChIKey: MDLWLVWPYPTEPB-UHFFFAOYSA-N
Canonical SMILES: CC(C)CC(=O)NC(c2ccc1cccnc1c2(O))c3cccs3
Standard InChI: InChI=1S/C19H20N2O2S/c1-12(2)11-16(22)21-18(15-6-4-10-24-15)14-8-7-13-5-3-9-20-17(13)19(14)23/h3-10,12,18,23H,11H2,1-2H3,(H,21,22)
Stored Murcko scaffold: n1cccc2ccc(cc12)Cc3sccc3

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.

17508334#38112
17504919#38457
17432669#40014
24787115#41159
24803085#41246
24803384#44613

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 90.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 340.441 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.513; 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 · 24801735