Molecule card · MolClass #20570

2103

2103: 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: 20570
InChIKey: WQCQPTJPTWXLKJ-GNXJLENFSA-N
Canonical SMILES: C=CCC3C(=O)NC2CCN(C(=O)OCc1ccccc1)C23
Standard InChI: InChI=1S/C17H20N2O3/c1-2-6-13-15-14(18-16(13)20)9-10-19(15)17(21)22-11-12-7-4-3-5-8-12/h2-5,7-8,13-15H,1,6,9-11H2,(H,18,20)/t13-,14+,15?/m1/s1
Stored Murcko scaffold: O([CH]N1CCC2N[CH]CC12)Cc3ccccc3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 300.353 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.14; 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 · 2103