Molecule card · MolClass #45781

7968315

7968315: 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: 7968315Mitochondrial Fusion · compound_name
MolClass ID: 45781
InChIKey: CHJNCZYLHWDNOQ-UHFFFAOYSA-N
Canonical SMILES: CCc1cccc(c1)NC(=O)Cn2cc3CCCCc3(n2)
Standard InChI: InChI=1S/C17H21N3O/c1-2-13-6-5-8-15(10-13)18-17(21)12-20-11-14-7-3-4-9-16(14)19-20/h5-6,8,10-11H,2-4,7,9,12H2,1H3,(H,18,21)
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
7965594#45315

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 46.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 283.369 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.171; 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 · 7968315