Molecule card · MolClass #41989

4246391

4246391: 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: 4246391Mitochondrial Fusion · compound_name
MolClass ID: 41989
InChIKey: WIPVKJZNGAGNLB-UHFFFAOYSA-N
Canonical SMILES: CC4=CC(=O)N5N=C(N1CCC(CC1)C(=O)NC3CCCc2ccccc23)SC5(=N4)
Standard InChI: InChI=1S/C22H25N5O2S/c1-14-13-19(28)27-21(23-14)30-22(25-27)26-11-9-16(10-12-26)20(29)24-18-8-4-6-15-5-2-3-7-17(15)18/h2-3,5,7,13,16,18H,4,6,8-12H2,1H3,(H,24,29)
Stored Murcko scaffold: N=1C=C[CH]N2N=C(SC12)N3CCC([CH]NC4c5ccccc5CCC4)CC3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 423.533 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.227; 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 · 4246391