Molecule card · MolClass #20899

2452

2452: 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: 20899
InChIKey: GDEOTOXKKWDFKD-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)C=2CC(CC(=O)O)(ON=2)C(=O)Nc3ccc(cc3)c4ccccc4S(N)(=O)=O
Standard InChI: InChI=1S/C25H23N5O6S/c26-23(27)17-5-3-4-16(12-17)20-13-25(36-30-20,14-22(31)32)24(33)29-18-10-8-15(9-11-18)19-6-1-2-7-21(19)37(28,34)35/h1-12H,13-14H2,(H3,26,27)(H,29,33)(H,31,32)(H2,28,34,35)
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
2582#21014
2589#21021
2591#21023
2616#21047
2637#21067
3156#21574
3356#21761
3424#21825
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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 206.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 521.547 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.434; 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 · 2452