Molecule card · MolClass #40117

24790453

24790453: 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: 24790453Mitochondrial Fusion · compound_name
MolClass ID: 40117
InChIKey: ININKENJCYTHQQ-IKAQZFNOSA-N
Canonical SMILES: CC(NC(=O)CNC(=O)C2OC1OC(C)(C)OC1C3OC(C)(C)OC23)C(=O)O
Standard InChI: InChI=1S/C17H26N2O9/c1-7(14(22)23)19-8(20)6-18-13(21)11-9-10(26-16(2,3)25-9)12-15(24-11)28-17(4,5)27-12/h7,9-12,15H,6H2,1-5H3,(H,18,21)(H,19,20)(H,22,23)/t7?,9-,10+,11?,12-,15-/m1/s1
Stored Murcko scaffold: O1COC2C1OCC3OCOC32

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.

104234233#25109
24790631#41233
24803230#42160
24784494#43232
CC1(C)OC2COC3(COS(N)(=O)=O)OC(C)(C)OC3C2O1#156182

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 141.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 402.397 g/mol; CDK 2.12 · 2026-08-19
XLogP: -2.868; 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 · 24790453