Structure of molecule 21591

Molecule card · MolClass #21591

3174

3174: 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
21591
InChIKey
RDLVGARUIUOEQM-VICIGFPDSA-N
Canonical SMILES
NC(=N)N6CCCC(CC(NC(=O)CN4C(=O)CN(CCCc1ccccc1)C(=O)C4(Cc2ccc3ccccc3(c2)))C(=O)c5nccs5)C6
Standard InChI
InChI=1S/C38H43N7O4S/c39-38(40)44-18-7-11-28(23-44)21-31(35(48)36-41-16-19-50-36)42-33(46)24-45-32(22-27-14-15-29-12-4-5-13-30(29)20-27)37(49)43(25-34(45)47)17-6-10-26-8-2-1-3-9-26/h1-5,8-9,12-16,19-20,28,31-32H,6-7,10-11,17-18,21-25H2,(H3,39,40)(H,42,46)/t28?,31-,32+/m0/s1
Stored Murcko scaffold
n1ccsc1[CH]C(N[CH]CN2[CH]CN([CH]C2Cc3ccc4ccccc4c3)CCCc5ccccc5)CC6CNCCC6

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
11
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
15
CDK 2.12 · 2026-08-19
Topological polar surface area
181.03 Ų
CDK 2.12 · 2026-08-19
Molecular weight
693.86 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.318
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 · 3174