Structure of molecule 40974

Molecule card · MolClass #40974

17409552

17409552: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
17409552Mitochondrial Fusion · compound_name
MolClass ID
40974
InChIKey
DKWRYMXIZKQQAX-ZACQAIPSSA-N
Canonical SMILES
COc1ccc(cc1)C2C3C(=O)N(C(=O)C3(ON2(C)))c4cccc(c4)C(F)(F)F
Standard InChI
InChI=1S/C20H17F3N2O4/c1-24-16(11-6-8-14(28-2)9-7-11)15-17(29-24)19(27)25(18(15)26)13-5-3-4-12(10-13)20(21,22)23/h3-10,15-17H,1-2H3/t15-,16-,17+/m1/s1
Stored Murcko scaffold
O1NC(c2ccccc2)C3[CH]N([CH]C13)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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
59.08 Ų
CDK 2.12 · 2026-08-19
Molecular weight
406.356 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.556
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 · 17409552