Molecule card · MolClass #49870

22415204

22415204: 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: 22415204Mitochondrial Fusion · compound_name
MolClass ID: 49870
InChIKey: FKZRBWQCUBGXRC-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(c(c1)OCCCn2ccnc2)C(C)(C)C
Standard InChI: InChI=1S/C17H24N2O/c1-14-6-7-15(17(2,3)4)16(12-14)20-11-5-9-19-10-8-18-13-19/h6-8,10,12-13H,5,9,11H2,1-4H3
Stored Murcko scaffold: n1ccn(c1)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.

1934221#17376
7974227#29461
22415183#34802
7973491#51978

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 27.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 272.386 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.394; 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 · 22415204