Molecule card · MolClass #21125

2696

2696: 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: 21125
InChIKey: CLXZVCAWOBLKBK-KKUQBAQOSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)C(CC1CC1)NC(=O)C(Cc2ccccc2)NS(=O)(=O)Cc3ccccc3)C(=O)c4nccs4
Standard InChI: InChI=1S/C31H39N7O5S2/c32-31(33)35-15-7-12-24(27(39)30-34-16-17-44-30)36-28(40)25(18-22-13-14-22)37-29(41)26(19-21-8-3-1-4-9-21)38-45(42,43)20-23-10-5-2-6-11-23/h1-6,8-11,16-17,22,24-26,38H,7,12-15,18-20H2,(H,36,40)(H,37,41)(H4,32,33,35)/t24-,25-,26+/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]C(N[CH]C(NSCc2ccccc2)Cc3ccccc3)CC4CC4

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: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 21; CDK 2.12 · 2026-08-19
Topological polar surface area: 232.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 653.819 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.791; 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 · 2696