Molecule card · MolClass #20491
2020
2020: 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
- 20491
- InChIKey
- QHZPAZKNNHHWFB-UHFFFAOYSA-N
- Canonical SMILES
- OCc5cn4c(cccc4(N1CCN(CC1)C(=O)CCS(=O)(=O)c2ccc3cc(ccc3(c2))Cl))n5
- Standard InChI
- InChI=1S/C25H25ClN4O4S/c26-20-6-4-19-15-22(7-5-18(19)14-20)35(33,34)13-8-25(32)29-11-9-28(10-12-29)24-3-1-2-23-27-21(17-31)16-30(23)24/h1-7,14-16,31H,8-13,17H2
- Stored Murcko scaffold
- n1ccn2c1cccc2N3CCN([CH]CCSc4ccc5ccccc5c4)CC3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 513.01 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.061
- 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 · 2020