Molecule card · MolClass #45533

4262808

4262808: 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: 4262808Mitochondrial Fusion · compound_name
MolClass ID: 45533
InChIKey: VDQCVKOUDOCQIB-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc(n1)NC(=O)c2oc3CC(C)(C)CC(=O)c3(c2(C))
Standard InChI: InChI=1S/C18H20N2O3/c1-10-6-5-7-14(19-10)20-17(22)16-11(2)15-12(21)8-18(3,4)9-13(15)23-16/h5-7H,8-9H2,1-4H3,(H,19,20,22)
Stored Murcko scaffold: n1ccccc1N[CH]c2oc3c(c2)[CH]CCC3

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 312.364 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.931; 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 · 4262808