Molecule card · MolClass #47334

17513985

17513985: 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: 17513985Mitochondrial Fusion · compound_name
MolClass ID: 47334
InChIKey: JTVBTKHTAQNDIB-UHFFFAOYSA-N
Canonical SMILES: CC4(C)(C(N(O)C(=O)Nc2cccc1ccccc12)N(NC(=O)Nc3ccccc3)C(=S)S4)
Standard InChI: InChI=1S/C23H23N5O3S2/c1-23(2)19(27(22(32)33-23)26-20(29)24-16-11-4-3-5-12-16)28(31)21(30)25-18-14-8-10-15-9-6-7-13-17(15)18/h3-14,19,31H,1-2H3,(H,25,30)(H2,24,26,29)
Stored Murcko scaffold: [N]([CH]Nc1cccc2ccccc21)C3N([CH]SC3)N[CH]Nc4ccccc4

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: 481.593 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.011; 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 · 17513985