Molecule card · MolClass #44896

17406699

17406699: 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: 17406699Mitochondrial Fusion · compound_name
MolClass ID: 44896
InChIKey: NWSZLNODSFJNIH-UHFFFAOYSA-N
Canonical SMILES: CC3(C)(C(N(O)C(=O)Nc1ccccc1)N(NC(=O)Nc2ccccc2)C(=S)S3)
Standard InChI: InChI=1S/C19H21N5O3S2/c1-19(2)15(24(27)17(26)21-14-11-7-4-8-12-14)23(18(28)29-19)22-16(25)20-13-9-5-3-6-10-13/h3-12,15,27H,1-2H3,(H,21,26)(H2,20,22,25)
Stored Murcko scaffold: [N]([CH]Nc1ccccc1)C2N([CH]SC2)N[CH]Nc3ccccc3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 154.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 431.535 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.745; 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 · 17406699