Molecule card · MolClass #21575

2086

2086: 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: 21575
InChIKey: WJDKIDLEZSUAGG-GKTFFFRKSA-N
Canonical SMILES: COC(=O)C(CSc1ccc(cc1)Cl)N3C(=O)N4CC=CC(C(=O)NCC2CCC(N)CC2)N4(C3(=O))
Standard InChI: InChI=1S/C24H30ClN5O5S/c1-35-22(32)20(14-36-18-10-6-16(25)7-11-18)29-23(33)28-12-2-3-19(30(28)24(29)34)21(31)27-13-15-4-8-17(26)9-5-15/h2-3,6-7,10-11,15,17,19-20H,4-5,8-9,12-14,26H2,1H3,(H,27,31)/t15-,17-,19?,20?
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
4724#23056
3325#23408
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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 150.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 536.045 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.017; 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 · 2086