Molecule card · MolClass #43305

7965470

7965470: 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: 7965470Mitochondrial Fusion · compound_name
MolClass ID: 43305
InChIKey: BRQXUALZIVUDPD-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)NC(=O)Cn2cc3CCCCCc3(n2)
Standard InChI: InChI=1S/C17H21N3O2/c1-22-15-8-5-7-14(10-15)18-17(21)12-20-11-13-6-3-2-4-9-16(13)19-20/h5,7-8,10-11H,2-4,6,9,12H2,1H3,(H,18,21)
Stored Murcko scaffold: n1c2c(cn1C[CH]Nc3ccccc3)CCCCC2

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.

17402082#37515
7968897#41282

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: 56.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 299.368 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.754; 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 · 7965470