Molecule card · MolClass #37183

4245025

4245025: 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: 4245025Mitochondrial Fusion · compound_name
MolClass ID: 37183
InChIKey: NCJPBPLNYBLBPD-NBVRZTHBSA-N
Canonical SMILES: CCCCOC(O)=C3C(C)=Nc1nnnn1C3(c2ccc(OC)c(OC)c2(OC))
Standard InChI: InChI=1S/C19H25N5O5/c1-6-7-10-29-18(25)14-11(2)20-19-21-22-23-24(19)15(14)12-8-9-13(26-3)17(28-5)16(12)27-4/h8-9,15,25H,6-7,10H2,1-5H3/b18-14+
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
14726452#37316
4252166#37376
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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 403.433 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.498; 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 · 4245025