Molecule card · MolClass #41205

14733130

14733130: 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: 14733130Mitochondrial Fusion · compound_name
MolClass ID: 41205
InChIKey: ZTKBTJUFYUKQLO-UHFFFAOYSA-N
Canonical SMILES: COc5ccc(CCN1C(=O)C2C3CC(C2(C1(=O)))C4C(=NOC34)C(=O)NN)cc5(OC)
Standard InChI: InChI=1S/C21H24N4O6/c1-29-12-4-3-9(7-13(12)30-2)5-6-25-20(27)14-10-8-11(15(14)21(25)28)18-16(10)17(24-31-18)19(26)23-22/h3-4,7,10-11,14-16,18H,5-6,8,22H2,1-2H3,(H,23,26)
Stored Murcko scaffold: N=1OC2C(C1)C3CC2C4[CH]N([CH]C43)CCc5ccccc5

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.

No other molecules currently have this stored scaffold.

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 132.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 428.439 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.735; 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 · 14733130