Structure of molecule 22892

Molecule card · MolClass #22892

4552

4552: 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
22892
InChIKey
IITFOGWPEMUWQD-RPSRPJBBSA-N
Canonical SMILES
CC25(CCC(CCc1ccccc1)C(=O)N5(C(CS2)C(=O)NC(CCCN=C(N)N)C(=O)c4nc3ccccc3s4))
Standard InChI
InChI=1S/C30H36N6O3S2/c1-30-16-15-20(14-13-19-8-3-2-4-9-19)28(39)36(30)23(18-40-30)26(38)34-22(11-7-17-33-29(31)32)25(37)27-35-21-10-5-6-12-24(21)41-27/h2-6,8-10,12,20,22-23H,7,11,13-18H2,1H3,(H,34,38)(H4,31,32,33)/t20-,22?,23+,30+/m1/s1
Stored Murcko scaffold
n1c(sc2ccccc12)[CH]CN[CH]C3N4[CH]C(CCc5ccccc5)CCC4SC3

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
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
12
CDK 2.12 · 2026-08-19
Topological polar surface area
197.31 Ų
CDK 2.12 · 2026-08-19
Molecular weight
592.779 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.295
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 · 4552