Molecule card · MolClass #21480

3061

3061: 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: 21480
InChIKey: OPRRBUYXVSMDBX-MHZLTWQESA-N
Canonical SMILES: NC(=N)NCCC1CCN(CC1)C(=O)C(Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3ccc(cc3)Cc4ccncc4
Standard InChI: InChI=1S/C30H38N8O3S/c31-28(32)25-3-1-2-24(19-25)20-27(29(39)38-16-11-21(12-17-38)10-15-36-30(33)34)37-42(40,41)26-6-4-22(5-7-26)18-23-8-13-35-14-9-23/h1-9,13-14,19,21,27,37H,10-12,15-18,20H2,(H3,31,32)(H4,33,34,36)/t27-/m0/s1
Stored Murcko scaffold: n1ccc(cc1)Cc2ccc(SNC([CH]N3CCCCC3)Cc4ccccc4)cc2

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: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 199.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 590.742 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.183; 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 · 3061