Molecule card · MolClass #48615

17513321

17513321: 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: 17513321Mitochondrial Fusion · compound_name
MolClass ID: 48615
InChIKey: LNYWTMYBPVNJNB-MYGLTJDJSA-N
Canonical SMILES: COc1ccc(cc1)N4C(=O)C5C2C=CC=NN2C(C(=O)c3ccc(cc3)OC(C)=O)C5(C4(=O))
Standard InChI: InChI=1S/C25H21N3O6/c1-14(29)34-18-9-5-15(6-10-18)23(30)22-21-20(19-4-3-13-26-28(19)22)24(31)27(25(21)32)16-7-11-17(33-2)12-8-16/h3-13,19-22H,1-2H3/t19-,20-,21-,22+/m0/s1
Stored Murcko scaffold: N1=CC=CC2N1C([CH]c3ccccc3)C4[CH]N([CH]C24)c5ccccc5

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.

17513373#46327
17513329#47592

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 105.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 459.452 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.084; 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 · 17513321