Molecule card · MolClass #47487

24786188

24786188: 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: 24786188Mitochondrial Fusion · compound_name
MolClass ID: 47487
InChIKey: FKLKPVOEICBCEC-UHFFFAOYSA-N
Canonical SMILES: CN(CC1CCOCC1)C(=O)CC4C(=O)NCCN4(Cc2cccc(c2)Oc3ccccc3)
Standard InChI: InChI=1S/C26H33N3O4/c1-28(18-20-10-14-32-15-11-20)25(30)17-24-26(31)27-12-13-29(24)19-21-6-5-9-23(16-21)33-22-7-3-2-4-8-22/h2-9,16,20,24H,10-15,17-19H2,1H3,(H,27,31)
Stored Murcko scaffold: [N]([CH]CC1[CH]NCCN1Cc2cccc(Oc3ccccc3)c2)CC4CCOCC4

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 451.559 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.339; 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 · 24786188