Molecule card · MolClass #21081

2651

2651: 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: 21081
InChIKey: WFPRNZORFKQBGH-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(cc(c1)C(=O)N(CC2CC2)Cc3ccsc3)OCCCON=C(N)N
Standard InChI: InChI=1S/C21H28N4O3S/c1-15-9-18(11-19(10-15)27-6-2-7-28-24-21(22)23)20(26)25(12-16-3-4-16)13-17-5-8-29-14-17/h5,8-11,14,16H,2-4,6-7,12-13H2,1H3,(H4,22,23,24)
Stored Murcko scaffold: s1ccc(c1)CN([CH]c2ccccc2)CC3CC3

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 131.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 416.539 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.695; 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 · 2651