Molecule card · MolClass #21269

2843

2843: 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: 21269
InChIKey: DHJRGLZHLQHNCV-ZWKOTPCHSA-N
Canonical SMILES: CS(=O)(=O)N3CCN(CC(=O)NC(CCCN=C(N)N)C(=O)c1nccs1)C(=O)C3(Cc2ccccc2)
Standard InChI: InChI=1S/C23H31N7O5S2/c1-37(34,35)30-12-11-29(22(33)18(30)14-16-6-3-2-4-7-16)15-19(31)28-17(8-5-9-27-23(24)25)20(32)21-26-10-13-36-21/h2-4,6-7,10,13,17-18H,5,8-9,11-12,14-15H2,1H3,(H,28,31)(H4,24,25,27)/t17-,18+/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]CN2[CH]C(NCC2)Cc3ccccc3

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.

1496#19983
1527#20011
2774#21202

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 217.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 549.669 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.765; 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 · 2843