Molecule card · MolClass #23148

4820

4820: 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: 23148
InChIKey: ZRCOHDOAWXKMSA-CJZYSFCQSA-N
Canonical SMILES: NC(=N)N5CCCC(CC(NC(=O)CN3C(=O)CN(CCCc1ccccc1)C(=O)C3(Cc2ccccc2))C(=O)N4CCCCC4)C5
Standard InChI: InChI=1S/C36H49N7O4/c37-36(38)42-21-11-17-29(24-42)22-30(34(46)40-18-8-3-9-19-40)39-32(44)25-43-31(23-28-14-6-2-7-15-28)35(47)41(26-33(43)45)20-10-16-27-12-4-1-5-13-27/h1-2,4-7,12-15,29-31H,3,8-11,16-26H2,(H3,37,38)(H,39,44)/t29?,30-,31+/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CCCN2[CH]C(N([CH]C2)C[CH]NC([CH]N3CCCCC3)CC4CNCCC4)Cc5ccccc5

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: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 143.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 643.82 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.664; 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 · 4820