Molecule card · MolClass #21041

2610

2610: 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: 21041
InChIKey: KNWUAZPNEHMDPN-TZRRMPRUSA-N
Canonical SMILES: NC(=N)NCCCC2NC(=O)C3CCCCN3(C(=O)C(Cc1ccccc1)NC(=O)CCCCCCCNC(=O)C2(=O))
Standard InChI: InChI=1S/C30H45N7O5/c31-30(32)34-18-11-14-22-26(39)28(41)33-17-9-3-1-2-7-16-25(38)35-23(20-21-12-5-4-6-13-21)29(42)37-19-10-8-15-24(37)27(40)36-22/h4-6,12-13,22-24H,1-3,7-11,14-20H2,(H,33,41)(H,35,38)(H,36,40)(H4,31,32,34)/t22-,23+,24-/m1/s1
Stored Murcko scaffold: c1ccc(cc1)CC2[CH]N3CCCCC3[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.

No other molecules currently have this stored scaffold.

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: 583.723 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.505; 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 · 2610