Molecule card · MolClass #21362

2943

2943: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 21362
InChIKey: DRHWYFJXRFFHKI-CYBMUJFWSA-N
Canonical SMILES: Cc1cc(ccc1N2CCOCC2(=O))NC(=O)C(CO)NC(=O)c3ccc(Cl)s3
Standard InChI: InChI=1S/C19H20ClN3O5S/c1-11-8-12(2-3-14(11)23-6-7-28-10-17(23)25)21-18(26)13(9-24)22-19(27)15-4-5-16(20)29-15/h2-5,8,13,24H,6-7,9-10H2,1H3,(H,21,26)(H,22,27)/t13-/m1/s1
Stored Murcko scaffold: O1C[CH]N(c2ccc(cc2)N[CH]CN[CH]c3sccc3)CC1

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.

1717#20191
1724#20198
1725#20199
1726#20200
1727#20201
1728#20202
1729#20203
2922#21341
2942#21361
3343#21749
3923#22290
4039#22399
4269#22621
4356#22705
4389#22737
4906#23229
4907#23230
4908#23231

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 136.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 437.899 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.191; 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 · 2943