Molecule card · MolClass #20961

2520

2520: 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: 20961
InChIKey: IGXJLPNIFVQHJD-UCBGAZFYSA-N
Canonical SMILES: COC2CC3C(=O)NC(CCCN=C(N)N)C(=O)C(=O)NCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)N3(C2)
Standard InChI: InChI=1S/C30H45N7O6/c1-43-21-18-24-27(40)36-22(13-10-16-34-30(31)32)26(39)28(41)33-15-9-4-2-3-8-14-25(38)35-23(29(42)37(24)19-21)17-20-11-6-5-7-12-20/h5-7,11-12,21-24H,2-4,8-10,13-19H2,1H3,(H,33,41)(H,35,38)(H,36,40)(H4,31,32,34)/t21?,22-,23+,24-/m1/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
1517#20003

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 198.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 599.723 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.975; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 2520