Molecule card · MolClass #38367

860605

860605: 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: 860605Mitochondrial Fusion · compound_name
MolClass ID: 38367
InChIKey: SBQZGVSDAZAWLT-UHFFFAOYSA-N
Canonical SMILES: COc1cc2nc3c(O)n(CCN(C(C)C)C(C)C)cnc3(c2(cc1(OC)))
Standard InChI: InChI=1S/C20H28N4O3/c1-12(2)24(13(3)4)8-7-23-11-21-18-14-9-16(26-5)17(27-6)10-15(14)22-19(18)20(23)25/h9-13,25H,7-8H2,1-6H3
Stored Murcko scaffold: n1c[nH]cc-2nc3ccccc3c12

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.

17410742#25790
24783591#26474
22402581#26478
863640#26622
864259#26716
14741034#27257
24817495#37201
24779673#37455
22400540#37600
864882#37603
14742507#37857
4244915#39436
24815288#39933
7971535#40876
4243478#44690

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 372.462 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 · 860605