Structure of molecule 21691

Molecule card · MolClass #21691

3278

3278: 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
21691
InChIKey
AZDLSQYZJKUEPP-HUSUDBNBSA-N
Canonical SMILES
CNC(Cc1ccccc1)C(=O)N3CCCC3(C(=O)NC(CCCN=C(N)N)C(=O)c2nccn2(C))
Standard InChI
InChI=1S/C25H36N8O3/c1-28-19(16-17-8-4-3-5-9-17)24(36)33-14-7-11-20(33)23(35)31-18(10-6-12-30-25(26)27)21(34)22-29-13-15-32(22)2/h3-5,8-9,13,15,18-20,28H,6-7,10-12,14,16H2,1-2H3,(H,31,35)(H4,26,27,30)/t18?,19-,20+/m1/s1
Stored Murcko scaffold
n1cc[nH]c1[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
4
CDK 2.12 · 2026-08-19
Rotatable bonds
14
CDK 2.12 · 2026-08-19
Topological polar surface area
160.73 Ų
CDK 2.12 · 2026-08-19
Molecular weight
496.606 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.273
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 · 3278