Molecule card · MolClass #22420

4060

4060: 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: 22420
InChIKey: BQSSVJURWQLBMY-ZKMPZPQNSA-N
Canonical SMILES: NC(=N)N5CCCC(CC(NC(=O)CN3C(=O)CN(c1ccccc1)C(=O)C3(Cc2ccccc2))C(=O)c4nccs4)C5
Standard InChI: InChI=1S/C31H35N7O4S/c32-31(33)36-14-7-10-22(18-36)16-24(28(41)29-34-13-15-43-29)35-26(39)19-38-25(17-21-8-3-1-4-9-21)30(42)37(20-27(38)40)23-11-5-2-6-12-23/h1-6,8-9,11-13,15,22,24-25H,7,10,14,16-20H2,(H3,32,33)(H,35,39)/t22-,24-,25+/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]C(N[CH]CN2[CH]CN([CH]C2Cc3ccccc3)c4ccccc4)CC5CNCCC5

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 181.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 601.721 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.392; 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 · 4060