Molecule card · MolClass #44815

864341

864341: 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: 864341Mitochondrial Fusion · compound_name
MolClass ID: 44815
InChIKey: SBHPYWUIZUXOQZ-UHFFFAOYSA-N
Canonical SMILES: CC(=O)c1ccc(cc1)N2C(=O)C4C(C2(=O))C(C(=O)c3ccc(cc3)Cl)N5CCCC45
Standard InChI: InChI=1S/C24H21ClN2O4/c1-13(28)14-6-10-17(11-7-14)27-23(30)19-18-3-2-12-26(18)21(20(19)24(27)31)22(29)15-4-8-16(25)9-5-15/h4-11,18-21H,2-3,12H2,1H3
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
864545#47447

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 436.888 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.627; 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 · 864341