Molecule card · MolClass #40339

17509859

17509859: 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: 17509859Mitochondrial Fusion · compound_name
MolClass ID: 40339
InChIKey: WOHNZUKWDTUBBO-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)N5C(=O)c2c(ccs2)N(CC3=CC(=O)N4C=CC=CC4(=N3))C5(=O)
Standard InChI: InChI=1S/C22H16N4O3S/c1-14-5-7-16(8-6-14)26-21(28)20-17(9-11-30-20)25(22(26)29)13-15-12-19(27)24-10-3-2-4-18(24)23-15/h2-12H,13H2,1H3
Stored Murcko scaffold: N1=C2C=CC=CN2[CH]C=C1CN3[CH]N([CH]c4sccc43)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.

17509413#36093
17509412#38816

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; 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: 101.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 416.454 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.578; 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 · 17509859