Molecule card · MolClass #47447

864545

864545: 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: 864545Mitochondrial Fusion · compound_name
MolClass ID: 47447
InChIKey: YVJLMBZWDDLOBM-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c1ccc(cc1)N4C(=O)C5C2CCCN2C(C(=O)c3ccc(cc3)Cl)C5(C4(=O))
Standard InChI: InChI=1S/C25H23ClN2O5/c1-2-33-25(32)15-7-11-17(12-8-15)28-23(30)19-18-4-3-13-27(18)21(20(19)24(28)31)22(29)14-5-9-16(26)10-6-14/h5-12,18-21H,2-4,13H2,1H3
Stored Murcko scaffold: c1ccc(cc1)[CH]C2N3CCCC3C4[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.

864183#41824
860883#41858
864341#44815

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: 83.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 466.914 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.109; 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 · 864545