Molecule card · MolClass #22849

4507

4507: 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: 22849
InChIKey: JCPAEYOQOCMVAW-UNFSCDGZSA-N
Canonical SMILES: NC(=N)N4CCCC(NC(=O)CNC(=O)C(CCNC(=O)c2nccc1ccccc12)NC(=O)OCc3ccccc3)C4(O)
Standard InChI: InChI=1S/C30H36N8O6/c31-29(32)38-16-6-11-23(28(38)42)36-24(39)17-35-26(40)22(37-30(43)44-18-19-7-2-1-3-8-19)13-15-34-27(41)25-21-10-5-4-9-20(21)12-14-33-25/h1-5,7-10,12,14,22-23,28,42H,6,11,13,15-18H2,(H3,31,32)(H,34,41)(H,35,40)(H,36,39)(H,37,43)/t22-,23+,28?/m1/s1
Stored Murcko scaffold: n1ccc2ccccc2c1[CH]NCCC([CH]NC[CH]NC3CNCCC3)N[CH]OCc4ccccc4

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 · 4507