Molecule card · MolClass #45085

22401506

22401506: 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: 22401506Mitochondrial Fusion · compound_name
MolClass ID: 45085
InChIKey: ZNMWSWKDSXGIKF-UHFFFAOYSA-N
Canonical SMILES: Cc4ccc5nc(c1ccc(cc1)N3C(=N)SC2CS(=O)(=O)CC23)sc5(c4)
Standard InChI: InChI=1S/C19H17N3O2S3/c1-11-2-7-14-16(8-11)25-18(21-14)12-3-5-13(6-4-12)22-15-9-27(23,24)10-17(15)26-19(22)20/h2-8,15,17,20H,9-10H2,1H3
Stored Murcko scaffold: n1c(sc2ccccc12)-c3ccc(cc3)N4[CH]SC5CSCC45

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.

22402557#48609
22401465#48877

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 136.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 415.556 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.238; 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 · 22401506