Molecule card · MolClass #50405

17514171

17514171: 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: 17514171Mitochondrial Fusion · compound_name
MolClass ID: 50405
InChIKey: WSPPSTYUUVYFNI-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)C(CCNCc2ccc(F)cc2)c3ccc(F)cc3
Standard InChI: InChI=1S/C23H23F2NO/c1-27-22-12-6-19(7-13-22)23(18-4-10-21(25)11-5-18)14-15-26-16-17-2-8-20(24)9-3-17/h2-13,23,26H,14-16H2,1H3
Stored Murcko scaffold: c1ccc(cc1)CNCCC(c2ccccc2)c3ccccc3

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.

Fendiline hydrochloride#1574
17513814#34987
17514205#50414
17514166#50417
Cl.CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1#155311

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 21.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 367.432 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.487; 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 · 17514171