Molecule card · MolClass #44692

4244985

4244985: 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: 4244985Mitochondrial Fusion · compound_name
MolClass ID: 44692
InChIKey: UYFQBDABKWKOEK-UHFFFAOYSA-N
Canonical SMILES: CC3=CC(=O)N4N=C(N1CCC(CC1)C(=O)NCCc2ccccc2)SC4(=N3)
Standard InChI: InChI=1S/C20H23N5O2S/c1-14-13-17(26)25-19(22-14)28-20(23-25)24-11-8-16(9-12-24)18(27)21-10-7-15-5-3-2-4-6-15/h2-6,13,16H,7-12H2,1H3,(H,21,27)
Stored Murcko scaffold: N=1C=C[CH]N2N=C(SC12)N3CCC([CH]NCCc4ccccc4)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.

4246620#46359
4241729#48626

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 397.496 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.509; 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 · 4244985