Molecule card · MolClass #44784

17512742

17512742: 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: 17512742Mitochondrial Fusion · compound_name
MolClass ID: 44784
InChIKey: TXMQGLINAGKFRT-UHFFFAOYSA-N
Canonical SMILES: O=C(O)C13(CC2CC(C1)CC(C2)(C3)N4N=CC(=C(C4(=O))Cl)N5CCN(CC5)c6ccccc6)
Standard InChI: InChI=1S/C25H29ClN4O3/c26-21-20(29-8-6-28(7-9-29)19-4-2-1-3-5-19)15-27-30(22(21)31)25-13-17-10-18(14-25)12-24(11-17,16-25)23(32)33/h1-5,15,17-18H,6-14,16H2,(H,32,33)
Stored Murcko scaffold: N1=CC(=C[CH]N1C23CC4CC(CC(C4)C2)C3)N5CCN(c6ccccc6)CC5

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.

17511343#44788
17512744#46286

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 468.977 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.772; 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 · 17512742