Structure of molecule 22873

Molecule card · MolClass #22873

4531

4531: 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

MolClass ID
22873
InChIKey
OWCMVQFLPIOYNL-UHFFFAOYSA-N
Canonical SMILES
CC3=CN=C(NCC(F)(F)c1ccccn1)C(=O)N3(CC(=O)NCc2ccc(N)nc2(C))
Standard InChI
InChI=1S/C21H23F2N7O2/c1-13-9-27-19(28-12-21(22,23)16-5-3-4-8-25-16)20(32)30(13)11-18(31)26-10-15-6-7-17(24)29-14(15)2/h3-9H,10-12H2,1-2H3,(H2,24,29)(H,26,31)(H,27,28)
Stored Murcko scaffold
n1cccc(c1)CN[CH]CN2C=CN=C([CH]2)NCCc3ncccc3

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
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
125.6 Ų
CDK 2.12 · 2026-08-19
Molecular weight
443.451 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.694
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.

  • Thrombin Molecule Binding

    Dataset #14 · 4531