Molecule card · MolClass #39217

24811081

24811081: 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: 24811081Mitochondrial Fusion · compound_name
MolClass ID: 39217
InChIKey: PKYSJTPAHAVCTL-GZTJUZNOSA-N
Canonical SMILES: COc2ccccc2(N=CC=C1OC(C)(C)C(C)(C)O1)
Standard InChI: InChI=1S/C16H21NO3/c1-15(2)16(3,4)20-14(19-15)10-11-17-12-8-6-7-9-13(12)18-5/h6-11H,1-5H3/b17-11+
Stored Murcko scaffold: N(=CC=C1OCCO1)c2ccccc2

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.

3022550#17205
22405885#28440
22405895#39934
22405896#41152
24810918#44410

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 40.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 275.343 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.801; 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 · 24811081