Molecule card · MolClass #23408

3325

3325: 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: 23408
InChIKey: RLYZSPFHYXVUAO-QHGDOQTNSA-N
Canonical SMILES: COc1ccc(cc1)SCC(C(=O)OC)N3C(=O)N4CC=CC(C(=O)NCC2CCC(N)CC2)N4(C3(=O))
Standard InChI: InChI=1S/C25H33N5O6S/c1-35-18-9-11-19(12-10-18)37-15-21(23(32)36-2)29-24(33)28-13-3-4-20(30(28)25(29)34)22(31)27-14-16-5-7-17(26)8-6-16/h3-4,9-12,16-17,20-21H,5-8,13-15,26H2,1-2H3,(H,27,31)/t16-,17-,20?,21?
Stored Murcko scaffold: S(c1ccccc1)CCn2cn3n(c2)C(C=CC3)[CH]NCC4CCCCC4

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.

220#18736
242#18758
2191#20652
2198#20659
255#20667
2223#20680
2086#21575
4724#23056
230#23412

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 159.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 531.626 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.31; 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 · 3325