Molecule card · MolClass #20003

1517

1517: 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: 20003
InChIKey: OEMJWWPUTLNCBD-ZVTBYLAHSA-N
Canonical SMILES: NC(=N)NCCCC2NC(=O)C3CCCN3(C(=O)C(Cc1ccccc1)NC(=O)CCCCCCCNC(=O)C2(=O))
Standard InChI: InChI=1S/C29H43N7O5/c30-29(31)33-17-9-13-21-25(38)27(40)32-16-8-3-1-2-7-15-24(37)34-22(19-20-11-5-4-6-12-20)28(41)36-18-10-14-23(36)26(39)35-21/h4-6,11-12,21-23H,1-3,7-10,13-19H2,(H,32,40)(H,34,37)(H,35,39)(H4,30,31,33)/t21-,22+,23?/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CC2[CH]N3CCCC3[CH]NC[CH][CH]NCCCCCCC[CH]N2

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.

861#19366
2520#20961

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 186.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 569.697 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.147; 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 · 1517