Molecule card · MolClass #37014

7965730

7965730: 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: 7965730Mitochondrial Fusion · compound_name
MolClass ID: 37014
InChIKey: SMWGNOBSKVAVGV-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c3nc4N=C1CC(C)(C)CC(O)=C1C(c2cccc(c2)Cl)n4(n3)
Standard InChI: InChI=1S/C19H19ClN4O3/c1-19(2)8-12-14(13(25)9-19)15(10-5-4-6-11(20)7-10)24-18(21-12)22-16(23-24)17(26)27-3/h4-7,15,25H,8-9H2,1-3H3
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
4242997#35744
865537#35979
866029#36102
4241394#36745

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 386.833 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.475; 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 · 7965730