Molecule card · MolClass #21383
2964
2964: 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
- 21383
- InChIKey
- PSMQXPWUXHJZAF-YKEXGYIXSA-N
- Canonical SMILES
- CC(N)(Cc1ccccc1)C(=O)N4CCCC4(C(=O)NC(CCCN=C(N)N)C(=O)c3nc2ccccc2s3)
- Standard InChI
- InChI=1S/C28H35N7O3S/c1-28(31,17-18-9-3-2-4-10-18)26(38)35-16-8-13-21(35)24(37)33-20(12-7-15-32-27(29)30)23(36)25-34-19-11-5-6-14-22(19)39-25/h2-6,9-11,14,20-21H,7-8,12-13,15-17,31H2,1H3,(H,33,37)(H4,29,30,32)/t20?,21-,28+/m0/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
- 10
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 13
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 198.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 549.69 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.278
- 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 · 2964