Structure of molecule 41007

Molecule card · MolClass #41007

17513979

17513979: 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
17513979Mitochondrial Fusion · compound_name
MolClass ID
41007
InChIKey
QAVKCTBJJVXIIA-UHFFFAOYSA-N
Canonical SMILES
COC(=O)C2=NN(c1ccc(cc1)Cl)C3C(=O)N(C(=O)C23)c4ccccc4(OC)
Standard InChI
InChI=1S/C20H16ClN3O5/c1-28-14-6-4-3-5-13(14)23-18(25)15-16(20(27)29-2)22-24(17(15)19(23)26)12-9-7-11(21)8-10-12/h3-10,15,17H,1-2H3
Stored Murcko scaffold
N1=CC2[CH]N([CH]C2N1c3ccccc3)c4ccccc4

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
88.51 Ų
CDK 2.12 · 2026-08-19
Molecular weight
413.812 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.404
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 · 17513979