Molecule card · MolClass #45315

7965594

7965594: 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: 7965594Mitochondrial Fusion · compound_name
MolClass ID: 45315
InChIKey: YUQKWAUMUHHVEV-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)Cn2cc3CC(C)CCc3(n2)
Standard InChI: InChI=1S/C19H23N3O3/c1-3-25-19(24)14-5-7-16(8-6-14)20-18(23)12-22-11-15-10-13(2)4-9-17(15)21-22/h5-8,11,13H,3-4,9-10,12H2,1-2H3,(H,20,23)
Stored Murcko scaffold: n1c2c(cn1C[CH]Nc3ccccc3)CCCC2

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.

5309243#9921
7967088#37824
7968688#41096
7967384#41594
7968852#41700
7964865#42501
7965503#42575
7969262#44663
7967249#45192
7968315#45781

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 73.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 341.405 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.137; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 7965594