Structure of molecule 22299

Molecule card · MolClass #22299

3932

3932: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID
22299
InChIKey
YDLJMVKRFGITPS-UKILVPOCSA-N
Canonical SMILES
COc1ccc(cc1)S(=O)(=O)NCC(O)C(Cc2ccccc2)NCc3cc(ccc3n4cnnn4)Cl
Standard InChI
InChI=1S/C25H27ClN6O4S/c1-36-21-8-10-22(11-9-21)37(34,35)29-16-25(33)23(13-18-5-3-2-4-6-18)27-15-19-14-20(26)7-12-24(19)32-17-28-30-31-32/h2-12,14,17,23,25,27,29,33H,13,15-16H2,1H3/t23-,25+/m0/s1
Stored Murcko scaffold
n1ncn(n1)-c2ccccc2CNC(Cc3ccccc3)CCNSc4ccccc4

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
8
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
139.64 Ų
CDK 2.12 · 2026-08-19
Molecular weight
543.04 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.719
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 · 3932