Molecule card · MolClass #48779

24822865

24822865: 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: 24822865Mitochondrial Fusion · compound_name
MolClass ID: 48779
InChIKey: FKQNGEBFBWTISZ-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1(OC))C3Nc2ccccc2C(=O)N3(NC(C)=O)
Standard InChI: InChI=1S/C18H19N3O4/c1-11(22)20-21-17(12-8-9-15(24-2)16(10-12)25-3)19-14-7-5-4-6-13(14)18(21)23/h4-10,17,19H,1-3H3,(H,20,22)
Stored Murcko scaffold: [N]1[CH]c2ccccc2NC1c3ccccc3

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.

1404862#17680
4249489#30167
17511211#32744
17511219#39694
17510204#40441
4250288#44534
24783008#45044
24813074#46870
17510203#46958
24804637#47876

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 341.362 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.576; 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 · 24822865