Structure of molecule 21996

Molecule card · MolClass #21996

3602

3602: 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
21996
InChIKey
NFROZPCGDBPQOX-HIUVJMHLSA-N
Canonical SMILES
Cc3ccc(F)cc3(CC=NN2C=CC(C)=C(CC(=O)NCc1ccc(N)nc1)C2(=O))
Standard InChI
InChI=1S/C23H24FN5O2/c1-15-3-5-19(24)11-18(15)7-9-28-29-10-8-16(2)20(23(29)31)12-22(30)27-14-17-4-6-21(25)26-13-17/h3-6,8-11,13H,7,12,14H2,1-2H3,(H2,25,26)(H,27,30)/b28-9+
Stored Murcko scaffold
n1cccc(c1)CN[CH]CC2=CC=CN(N=CCc3ccccc3)[CH]2

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
100.68 Ų
CDK 2.12 · 2026-08-19
Molecular weight
421.468 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.024
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 · 3602