Molecule card · MolClass #46575

24813198

24813198: 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: 24813198Mitochondrial Fusion · compound_name
MolClass ID: 46575
InChIKey: AORUWCNIKYGPNO-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)CNC(=O)CN3C(=O)CC(c1ccccc1)S(=O)(=O)c2ccccc23
Standard InChI: InChI=1S/C21H22N2O6S/c1-2-29-21(26)13-22-19(24)14-23-16-10-6-7-11-17(16)30(27,28)18(12-20(23)25)15-8-4-3-5-9-15/h3-11,18H,2,12-14H2,1H3,(H,22,24)
Stored Murcko scaffold: [N]1[CH]CC(Sc2ccccc12)c3ccccc3

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.

LOPAC 00205#281
diltiazem#1224
Cl.COc1ccc(cc1)C1Sc2ccccc2N(CCN(C)C)C(=O)C1OC(C)=O#153684

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 118.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 430.476 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.172; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 24813198