Molecule card · MolClass #22673

4323

4323: 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: 22673
InChIKey: GIYGXCZBMRFGDH-TYZCMFQESA-N
Canonical SMILES: NC(=N)N4CCCC(NC(=O)CNC(=O)C(CCNC(=O)c1cnc2ccccc2(c1))NC(=O)OCc3ccccc3)C4(O)
Standard InChI: InChI=1S/C30H36N8O6/c31-29(32)38-14-6-11-24(28(38)42)36-25(39)17-35-27(41)23(37-30(43)44-18-19-7-2-1-3-8-19)12-13-33-26(40)21-15-20-9-4-5-10-22(20)34-16-21/h1-5,7-10,15-16,23-24,28,42H,6,11-14,17-18H2,(H3,31,32)(H,33,40)(H,35,41)(H,36,39)(H,37,43)/t23-,24+,28?/m1/s1
Stored Murcko scaffold: n1cc([CH]NCCC([CH]NC[CH]NC2CNCCC2)N[CH]OCc3ccccc3)cc4ccccc14

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: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 7; CDK 2.12 · 2026-08-19
Rotatable bonds: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 211.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 604.658 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.872; 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 · 4323