Molecule card · MolClass #49906

22411923

22411923: 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: 22411923Mitochondrial Fusion · compound_name
MolClass ID: 49906
InChIKey: HPVIDHLGGIJWBD-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1(C))N(C)C(=O)c2ccc4c(c2)nc3CCCc3c4Cl
Standard InChI: InChI=1S/C22H21ClN2O/c1-13-7-9-16(11-14(13)2)25(3)22(26)15-8-10-18-20(12-15)24-19-6-4-5-17(19)21(18)23/h7-12H,4-6H2,1-3H3
Stored Murcko scaffold: [N]([CH]c1ccc2cc3c(nc2c1)CCC3)c4ccccc4

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.

22411689#49910
22411692#49912

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: 33.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 364.869 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.083; 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 · 22411923