Molecule card · MolClass #21771
3366
3366: 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
- 21771
- InChIKey
- DJAZNSXADONXRQ-NRSZHQCHSA-N
- Canonical SMILES
- CCS(=O)(=O)NC(Cc1ccccc1)C(=O)N4CCCC4(C(=O)NC(CCCN=C(N)N)C(=O)c3nc2ccccc2s3)
- Standard InChI
- InChI=1S/C29H37N7O5S2/c1-2-43(40,41)35-22(18-19-10-4-3-5-11-19)28(39)36-17-9-14-23(36)26(38)33-21(13-8-16-32-29(30)31)25(37)27-34-20-12-6-7-15-24(20)42-27/h3-7,10-12,15,21-23,35H,2,8-9,13-14,16-18H2,1H3,(H,33,38)(H4,30,31,32)/t21?,22-,23+/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
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 16
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 226.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 627.781 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.51
- 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 · 3366