Structure of molecule 40712

Molecule card · MolClass #40712

22411572

22411572: 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
22411572Mitochondrial Fusion · compound_name
MolClass ID
40712
InChIKey
CTYLKNBOKQHXTJ-PXNMLYILSA-N
Canonical SMILES
CCOC(=O)C=C2N(CC(=O)NC(C)c1ccc(F)cc1)C(=O)CS2
Standard InChI
InChI=1S/C17H19FN2O4S/c1-3-24-17(23)8-16-20(15(22)10-25-16)9-14(21)19-11(2)12-4-6-13(18)7-5-12/h4-8,11H,3,9-10H2,1-2H3,(H,19,21)/b16-8-
Stored Murcko scaffold
S1[CH]N([CH]C1)C[CH]NCc2ccccc2

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
101.01 Ų
CDK 2.12 · 2026-08-19
Molecular weight
366.409 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.939
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 · 22411572