Molecule card · MolClass #40066

17406658

17406658: 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: 17406658Mitochondrial Fusion · compound_name
MolClass ID: 40066
InChIKey: KUEXSLHIHIPCNL-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)c5c(C(C)=O)c(C)nc4c5(c3N=NN(c2ccc(C)cc2)C(=O)c3s4)
Standard InChI: InChI=1S/C25H20N4O3S/c1-13-5-9-17(10-6-13)29-25(31)23-22(27-28-29)21-20(16-7-11-18(32-4)12-8-16)19(15(3)30)14(2)26-24(21)33-23/h5-12H,1-4H3
Stored Murcko scaffold: N1=NN([CH]c2sc3nccc(-c4ccccc4)c3c12)c5ccccc5

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.

17387977#46095
17387975#47005

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 112.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 456.518 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.294; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 17406658