Molecule card · MolClass #43009

4243314

4243314: 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: 4243314Mitochondrial Fusion · compound_name
MolClass ID: 43009
InChIKey: FBFSJAVVUJTQGO-QGOAFFKASA-N
Canonical SMILES: CCSc3nc(O)c2c(N=C(C)C(=C(O)OC(C)C)C2(c1cccnc1))n3
Standard InChI: InChI=1S/C19H22N4O3S/c1-5-27-19-22-16-15(17(24)23-19)14(12-7-6-8-20-9-12)13(11(4)21-16)18(25)26-10(2)3/h6-10,14,25H,5H2,1-4H3,(H,22,23,24)/b18-13+
Stored Murcko scaffold: n1cnc2N=C[CH]C(c3cnccc3)c2c1

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.

4245020#45174
14725053#48770

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 126.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 386.47 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.134; 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 · 4243314