Structure of molecule 21697

Molecule card · MolClass #21697

3285

3285: 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
21697
InChIKey
VDRBTDAIOSZVMK-UHFFFAOYSA-N
Canonical SMILES
CC(C)OC(=O)C(Cc1cccc(c1)C(N)N)NC(=O)CNS(=O)(=O)c2ccc3ccccc3(c2)
Standard InChI
InChI=1S/C25H30N4O5S/c1-16(2)34-25(31)22(13-17-6-5-9-20(12-17)24(26)27)29-23(30)15-28-35(32,33)21-11-10-18-7-3-4-8-19(18)14-21/h3-12,14,16,22,24,28H,13,15,26-27H2,1-2H3,(H,29,30)
Stored Murcko scaffold
S(NC[CH]NCCc1ccccc1)c2ccc3ccccc3c2

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
4
CDK 2.12 · 2026-08-19
Rotatable bonds
12
CDK 2.12 · 2026-08-19
Topological polar surface area
161.99 Ų
CDK 2.12 · 2026-08-19
Molecular weight
498.597 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.452
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 · 3285