Molecule card · MolClass #19835

1346

1346: 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

MolClass ID: 19835
InChIKey: CLQPHNFKBGGRQB-UHFFFAOYSA-N
Canonical SMILES: O=C(CN1C(=O)C(=NC=C1C(F)(F)F)NCC(F)(F)c2ccccn2)NCc3ncccc3(F)
Standard InChI: InChI=1S/C20H16F6N6O2/c21-12-4-3-7-27-13(12)8-29-16(33)10-32-15(20(24,25)26)9-30-17(18(32)34)31-11-19(22,23)14-5-1-2-6-28-14/h1-7,9H,8,10-11H2,(H,29,33)(H,30,31)
Stored Murcko scaffold: N=1C=CN([CH]C1NCCc2ncccc2)C[CH]NCc3ncccc3

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.

206#18722
1333#19822
1337#19826
1338#19827
1342#19831
1343#19832
1348#19837
1359#19848
2731#21159
2819#21247
3288#21700
4248#22600
4534#22876

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 486.371 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.417; 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 · 1346