Molecule card · MolClass #51009

17412090

17412090: 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: 17412090Mitochondrial Fusion · compound_name
MolClass ID: 51009
InChIKey: QWKUGBWTLYFYME-UHFFFAOYSA-N
Canonical SMILES: CCOc2ccccc2(OCCCOc1ccc(C)cc1Br)
Standard InChI: InChI=1S/C18H21BrO3/c1-3-20-17-7-4-5-8-18(17)22-12-6-11-21-16-10-9-14(2)13-15(16)19/h4-5,7-10,13H,3,6,11-12H2,1-2H3
Stored Murcko scaffold: O(c1ccccc1)CCCOc2ccccc2

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.

LOPAC 00963#558
4786#23114
17432882#50759
[O-][N+](=O)c1ccc(OCCCOc2ccc(cc2)[N+]([O-])=O)cc1#154717

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 27.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 365.262 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.327; 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 · 17412090