Molecule card · MolClass #40968

865743

865743: 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: 865743Mitochondrial Fusion · compound_name
MolClass ID: 40968
InChIKey: BJICXUAUXLRODR-JQIJEIRASA-N
Canonical SMILES: CCOC(O)=C3C(C)=Nc1nc(nn1C3(c2cc(F)cc(F)c2))SCC(=O)OC
Standard InChI: InChI=1S/C18H18F2N4O4S/c1-4-28-16(26)14-9(2)21-17-22-18(29-8-13(25)27-3)23-24(17)15(14)10-5-11(19)7-12(20)6-10/h5-7,15,26H,4,8H2,1-3H3/b16-14+
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
4247340#37743
7966068#38355
864848#38448
4256251#38499
7966132#38992
3712107#39786
865724#40020
4240940#43091

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 124.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 424.424 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.091; 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 · 865743