Structure of molecule 21232

Molecule card · MolClass #21232

2804

2804: 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
21232
InChIKey
KSDYVZONTNGAFD-RGPPAHDHSA-N
Canonical SMILES
NC(=N)CCCCC3C(=O)OC2Cc1ccccc1C23
Standard InChI
InChI=1S/C16H20N2O2/c17-14(18)8-4-3-7-12-15-11-6-2-1-5-10(11)9-13(15)20-16(12)19/h1-2,5-6,12-13,15H,3-4,7-9H2,(H3,17,18)/t12?,13-,15+/m0/s1
Stored Murcko scaffold
O1[CH]CC2c3ccccc3CC12

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
76.17 Ų
CDK 2.12 · 2026-08-19
Molecular weight
272.343 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.172
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 · 2804