Molecule card · MolClass #45643

17412409

17412409: 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: 17412409Mitochondrial Fusion · compound_name
MolClass ID: 45643
InChIKey: XNMQYTSPQXVURX-UHFFFAOYSA-N
Canonical SMILES: CC(C)C=1CC(O)(N(N=1)C(=O)c2ccccc2)C(C)(C)C
Standard InChI: InChI=1S/C17H24N2O2/c1-12(2)14-11-17(21,16(3,4)5)19(18-14)15(20)13-9-7-6-8-10-13/h6-10,12,21H,11H2,1-5H3
Stored Murcko scaffold: N1=CCCN1[CH]c2ccccc2

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.

17387843#28065
22411717#33728
14733397#41146
17401319#44294
22412768#45816
CCOC(=O)C1CC(O)(N(N=1)C(=O)c1cccc(OC)c1)C(C)(C)C#152420

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 52.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 288.385 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.882; 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 · 17412409