Molecule card · MolClass #50660

17506262

17506262: 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: 17506262Mitochondrial Fusion · compound_name
MolClass ID: 50660
InChIKey: ZMSCBMLCAQFCJT-NTCAYCPXSA-N
Canonical SMILES: CC(C)c2ccc(C=CC(=O)NCCCc1ccccc1)cc2
Standard InChI: InChI=1S/C21H25NO/c1-17(2)20-13-10-19(11-14-20)12-15-21(23)22-16-6-9-18-7-4-3-5-8-18/h3-5,7-8,10-15,17H,6,9,16H2,1-2H3,(H,22,23)/b15-12+
Stored Murcko scaffold: c1ccc(cc1)C=C[CH]NCCCc2ccccc2

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 01254#1076
Oc1ccc(cc1O)C=C(C#N)C(=O)NCCCc1ccccc1#154091

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; 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: 29.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 307.43 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.33; 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 · 17506262