Structure of molecule 40078

Molecule card · MolClass #40078

4251293

4251293: 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
4251293Mitochondrial Fusion · compound_name
MolClass ID
40078
InChIKey
VAUPIUQHWUZONE-UHFFFAOYSA-N
Canonical SMILES
COC(=O)c2ccc3NC(c1ccncc1)C4=C(O)CC(C)(C)CC4(=Nc3(c2))
Standard InChI
InChI=1S/C22H23N3O3/c1-22(2)11-17-19(18(26)12-22)20(13-6-8-23-9-7-13)25-15-5-4-14(21(27)28-3)10-16(15)24-17/h4-10,20,25-26H,11-12H2,1-3H3
Stored Murcko scaffold
n1ccc(cc1)C2Nc3ccccc3N=C4C2=CCCC4

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
83.81 Ų
CDK 2.12 · 2026-08-19
Molecular weight
377.437 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.501
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 · 4251293