Molecule card · MolClass #45009

4250291

4250291: 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: 4250291Mitochondrial Fusion · compound_name
MolClass ID: 45009
InChIKey: SDWMGHBSFMPKNK-UHFFFAOYSA-N
Canonical SMILES: CCn1ncc(c1(C))C=2CC(ON=2)C(=O)Nc3cc(OC)c(cc3(OC))Cl
Standard InChI: InChI=1S/C18H21ClN4O4/c1-5-23-10(2)11(9-20-23)13-7-17(27-22-13)18(24)21-14-8-15(25-3)12(19)6-16(14)26-4/h6,8-9,17H,5,7H2,1-4H3,(H,21,24)
Stored Murcko scaffold: N=1OC([CH]Nc2ccccc2)CC1c3cn[nH]c3

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.

3122846#17012
24788940#45464

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 392.837 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.802; 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 · 4250291