Molecule card · MolClass #35744

4242997

4242997: 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: 4242997Mitochondrial Fusion · compound_name
MolClass ID: 35744
InChIKey: IMVOMHRWYFWRCU-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c3nc4N=C1CCCC(O)=C1C(c2ccccc2(OC))n4(n3)
Standard InChI: InChI=1S/C18H18N4O4/c1-25-13-9-4-3-6-10(13)15-14-11(7-5-8-12(14)23)19-18-20-16(17(24)26-2)21-22(15)18/h3-4,6,9,15,23H,5,7-8H2,1-2H3
Stored Murcko scaffold: n1cnn2c1N=C3C(=CCCC3)C2c4ccccc4

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.

14738546#35263
865537#35979
866029#36102
4241394#36745
7965730#37014

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 354.361 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.654; 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 · 4242997