Molecule card · MolClass #37376

4252166

4252166: 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: 4252166Mitochondrial Fusion · compound_name
MolClass ID: 37376
InChIKey: BTRMJSCMTQSDMB-NTCAYCPXSA-N
Canonical SMILES: CCOC(O)=C3C(C)=Nc1nnnn1C3(c2cccc(OC)c2(OC))
Standard InChI: InChI=1S/C16H19N5O4/c1-5-25-15(22)12-9(2)17-16-18-19-20-21(16)13(12)10-7-6-8-11(23-3)14(10)24-4/h6-8,13,22H,5H2,1-4H3/b15-12+
Stored Murcko scaffold: n1nc2N=C[CH]C(c3ccccc3)n2n1

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.

4243680#31075
14738545#36676
7976158#36910
14738480#36928
4245025#37183
14726452#37316
14737679#37384

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 103.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 345.354 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.656; 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 · 4252166