Molecule card · MolClass #48271

24799164

24799164: 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: 24799164Mitochondrial Fusion · compound_name
MolClass ID: 48271
InChIKey: FTUVOZLHWXVRGW-UHFFFAOYSA-N
Canonical SMILES: Cc3ccc(CN2CCN(Cc1ccc(cc1)OCCO)CC2(CCO))o3
Standard InChI: InChI=1S/C21H30N2O4/c1-17-2-5-21(27-17)16-23-10-9-22(15-19(23)8-11-24)14-18-3-6-20(7-4-18)26-13-12-25/h2-7,19,24-25H,8-16H2,1H3
Stored Murcko scaffold: o1cccc1CN2CCN(Cc3ccccc3)CC2

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.

24782150#39426
24800840#45231
[O-][N+](=O)c1cc(OC)c(OC)cc1CN1CCN(CC1)Cc1occc1#151189

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 374.475 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.951; 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 · 24799164