Molecule card · MolClass #37743

4247340

4247340: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 4247340Mitochondrial Fusion · compound_name
MolClass ID: 37743
InChIKey: XYAYAUJYLLPTDJ-HTXNQAPBSA-N
Canonical SMILES: CCCCOC(O)=C3C(C)=Nc1ncnn1C3(c2cc(OC)c(cc2(OC))OC)
Standard InChI: InChI=1S/C20H26N4O5/c1-6-7-8-29-19(25)17-12(2)23-20-21-11-22-24(20)18(17)13-9-15(27-4)16(28-5)10-14(13)26-3/h9-11,18,25H,6-8H2,1-5H3/b19-17+
Stored Murcko scaffold: n1cnn2c1N=C[CH]C2c3ccccc3

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.

3711201#28867
4247090#36924
7966724#37151
4246658#37186
4248210#37528
865350#37657
7966068#38355
864848#38448
4256251#38499
7966132#38992
3712107#39786
865724#40020
865743#40968
4240940#43091

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 402.445 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.669; 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 · 4247340