Molecule card · MolClass #20124
1650
1650: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 20124
- InChIKey
- XNPQCHOSZVJBHP-PDQYLBCOSA-N
- Canonical SMILES
- CNC(Cc1ccccc1)C(=O)N4CCCC4(C(=O)NC(CCCN=C(N)N)C(=O)c3nc2ccc(cc2s3)C(=O)O)
- Standard InChI
- InChI=1S/C29H35N7O5S/c1-32-21(15-17-7-3-2-4-8-17)27(39)36-14-6-10-22(36)25(38)34-20(9-5-13-33-29(30)31)24(37)26-35-19-12-11-18(28(40)41)16-23(19)42-26/h2-4,7-8,11-12,16,20-22,32H,5-6,9-10,13-15H2,1H3,(H,34,38)(H,40,41)(H4,30,31,33)/t20?,21-,22+/m1/s1
- Stored Murcko scaffold
- n1c(sc2ccccc12)[CH]CN[CH]C3N([CH]CCc4ccccc4)CCC3
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 12
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 5
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 15
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 221.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 593.699 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.173
- 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 · 1650