Molecule card · MolClass #51375

14745962

14745962: 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: 14745962Mitochondrial Fusion · compound_name
MolClass ID: 51375
InChIKey: SDBOHTUSWHIFDN-UHFFFAOYSA-N
Canonical SMILES: CC(=O)Nc1ccc(cc1)NC(=O)CSc5nnc(c2ccccc2)n5(Cc3ccc4OCOc4(c3))
Standard InChI: InChI=1S/C26H23N5O4S/c1-17(32)27-20-8-10-21(11-9-20)28-24(33)15-36-26-30-29-25(19-5-3-2-4-6-19)31(26)14-18-7-12-22-23(13-18)35-16-34-22/h2-13H,14-16H2,1H3,(H,27,32)(H,28,33)
Stored Murcko scaffold: n1nc(-c2ccccc2)n(c1SC[CH]Nc3ccccc3)Cc4ccc5OCOc5c4

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 132.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 501.559 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.984; 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 · 14745962