Molecule card · MolClass #52429

855650

855650: 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: 855650Mitochondrial Fusion · compound_name
MolClass ID: 52429
InChIKey: FFTVPQUHLQBXQZ-YMRJSWBFSA-N
Canonical SMILES: CN(C)c1ccc(O)c2C(O)=C3C(Cc12)CC4C(C(=O)C(C(N)=O)=C(O)C4(O)(C3(=O)))N(C)C
Standard InChI: InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27-28,31,33H,7-8H2,1-4H3,(H2,24,32)/t9?,11?,17-,23-/m1/s1
Stored Murcko scaffold: c1ccc2c(c1)C=C3[CH]C4C=C[CH]CC4CC3C2

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 164.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 457.477 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.122; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 855650