Molecule card · MolClass #19984

1497

1497: 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: 19984
InChIKey: OHXVOVZILGPZNN-IBGZPJMESA-N
Canonical SMILES: COc1ccc(cc1(OC))S(=O)(=O)NC3CCCCN(CC(=O)CC2CCN(CC2)C(=N)N)C3(=O)
Standard InChI: InChI=1S/C23H35N5O6S/c1-33-20-7-6-18(14-21(20)34-2)35(31,32)26-19-5-3-4-10-28(22(19)30)15-17(29)13-16-8-11-27(12-9-16)23(24)25/h6-7,14,16,19,26H,3-5,8-13,15H2,1-2H3,(H3,24,25)/t19-/m0/s1
Stored Murcko scaffold: S(NC1[CH]N(C[CH]CC2CCNCC2)CCCC1)c3ccccc3

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.

2831#21258
2858#21281

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 163.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 509.621 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.648; 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 · 1497