Molecule card · MolClass #46655

14741674

14741674: 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: 14741674Mitochondrial Fusion · compound_name
MolClass ID: 46655
InChIKey: QGGMQELUNZEODX-XXUJMTPBSA-N
Canonical SMILES: CCC(C)C(NC(=O)OC(C)(C)C)C(=O)NN=CC=1COc2ccccc2(C=1)
Standard InChI: InChI=1S/C21H29N3O4/c1-6-14(2)18(23-20(26)28-21(3,4)5)19(25)24-22-12-15-11-16-9-7-8-10-17(16)27-13-15/h7-12,14,18H,6,13H2,1-5H3,(H,23,26)(H,24,25)/b22-12+/t14?,18-/m0/s1
Stored Murcko scaffold: O1c2ccccc2C=CC1

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.

EUPATORIOCHROMENE#2177
COc1ccc(C(=O)CC(O)=O)c2OC(C)(C)C=Cc12#156449

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 387.473 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.5; 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 · 14741674