Molecule card · MolClass #44427

17515725

17515725: 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: 17515725Mitochondrial Fusion · compound_name
MolClass ID: 44427
InChIKey: QMHDPJBJTXBCQD-UHFFFAOYSA-N
Canonical SMILES: CCCN(CCC)C(=O)CN4C(=O)c1ccccc1N3C4(=C(c2ccccc2(C))SC3=S)
Standard InChI: InChI=1S/C25H27N3O2S2/c1-4-14-26(15-5-2)21(29)16-27-23-22(18-11-7-6-10-17(18)3)32-25(31)28(23)20-13-9-8-12-19(20)24(27)30/h6-13H,4-5,14-16H2,1-3H3
Stored Murcko scaffold: [N]1[CH]c2ccccc2N3[CH]SC(c4ccccc4)=C13

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 465.634 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.42; 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 · 17515725