Structure of molecule 40060

Molecule card · MolClass #40060

24814002

24814002: 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
24814002Mitochondrial Fusion · compound_name
MolClass ID
40060
InChIKey
JQGQKYLYODTIHW-UHFFFAOYSA-N
Canonical SMILES
COc1cc(cc(OC)c1(OC))C4C5=C(O)CCCC5(=Nc3nn(c2ccccc2)c(O)c34)
Standard InChI
InChI=1S/C25H25N3O5/c1-31-18-12-14(13-19(32-2)23(18)33-3)20-21-16(10-7-11-17(21)29)26-24-22(20)25(30)28(27-24)15-8-5-4-6-9-15/h4-6,8-9,12-13,20,29-30H,7,10-11H2,1-3H3
Stored Murcko scaffold
N=1c2nn(cc2C(c3ccccc3)C4=CCCCC14)-c5ccccc5

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
4
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
98.33 Ų
CDK 2.12 · 2026-08-19
Molecular weight
447.484 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.451
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 · 24814002