Molecule card · MolClass #43091

4240940

4240940: 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: 4240940Mitochondrial Fusion · compound_name
MolClass ID: 43091
InChIKey: IUYNFMVCKINARD-DTQAZKPQSA-N
Canonical SMILES: CCOC(O)=C3C(C)=Nc1nc(nn1C3(c2ccc(cc2)C(=O)OC))SC
Standard InChI: InChI=1S/C18H20N4O4S/c1-5-26-16(24)13-10(2)19-17-20-18(27-4)21-22(17)14(13)11-6-8-12(9-7-11)15(23)25-3/h6-9,14,24H,5H2,1-4H3/b16-13+
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
865743#40968

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 124.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 388.443 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.267; 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 · 4240940