Molecule card · MolClass #21825

3424

3424: 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: 21825
InChIKey: MFKRXTPHKUWERL-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)C=2CC(ON=2)(C(=O)Nc3ccc(cc3)c4ccccc4S(N)(=O)=O)C(F)(F)F
Standard InChI: InChI=1S/C24H20F3N5O4S/c25-24(26,27)23(13-19(32-36-23)15-4-3-5-16(12-15)21(28)29)22(33)31-17-10-8-14(9-11-17)18-6-1-2-7-20(18)37(30,34)35/h1-12H,13H2,(H3,28,29)(H,31,33)(H2,30,34,35)
Stored Murcko scaffold: N=1OC([CH]Nc2ccc(cc2)-c3ccccc3)CC1c4ccccc4

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.

13#18560
613#19123
754#19263
757#19266
760#19269
776#19285
786#19295
792#19301
2040#20511
2452#20899
2582#21014
2589#21021
2591#21023
2616#21047
2637#21067
3156#21574
3356#21761
4002#22366
4316#22667
4325#22675

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 169.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 531.509 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.319; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 3424