Structure of molecule 21582

Molecule card · MolClass #21582

3164

3164: 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
21582
InChIKey
MUPVIGHETAMQEU-BDTNDASRSA-N
Canonical SMILES
CNC(Cc1ccccc1)C(=O)N3CCCC3(C(=O)NC(CCCNC(=N)N)C(=O)c2ccccn2)
Standard InChI
InChI=1S/C26H35N7O3/c1-29-21(17-18-9-3-2-4-10-18)25(36)33-16-8-13-22(33)24(35)32-20(12-7-15-31-26(27)28)23(34)19-11-5-6-14-30-19/h2-6,9-11,14,20-22,29H,7-8,12-13,15-17H2,1H3,(H,32,35)(H4,27,28,31)/t20-,21+,22-/m0/s1
Stored Murcko scaffold
n1ccccc1[CH]CN[CH]C2N([CH]CCc3ccccc3)CCC2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
10
CDK 2.12 · 2026-08-19
Hydrogen bond donors
5
CDK 2.12 · 2026-08-19
Rotatable bonds
15
CDK 2.12 · 2026-08-19
Topological polar surface area
153.3 Ų
CDK 2.12 · 2026-08-19
Molecular weight
493.602 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.514
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 · 3164