Molecule card · MolClass #40621

4260924

4260924: 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: 4260924Mitochondrial Fusion · compound_name
MolClass ID: 40621
InChIKey: BATVFINKSGZMNW-UHFFFAOYSA-N
Canonical SMILES: CC5=C(NC(=O)CN3c2cccc1cccc(c12)S3(=O)(=O))C(=O)N(c4ccccc4)N5(C)
Standard InChI: InChI=1S/C23H20N4O4S/c1-15-22(23(29)27(25(15)2)17-10-4-3-5-11-17)24-20(28)14-26-18-12-6-8-16-9-7-13-19(21(16)18)32(26,30)31/h3-13H,14H2,1-2H3,(H,24,28)
Stored Murcko scaffold: S1c2cccc3cccc(c23)N1C[CH]NC4=CNN([CH]4)c5ccccc5

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 448.496 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.433; 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 · 4260924