Molecule card · MolClass #18736

220

220: 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: 18736
InChIKey: OWGGEAOGNMENHX-WREXNOFYSA-N
Canonical SMILES: NC1CCC(CC1)CNC(=O)C2C=CCN3C(=O)N(C(=O)N23)C(CSc4ccccc4)C(=O)O
Standard InChI: InChI=1S/C23H29N5O5S/c24-16-10-8-15(9-11-16)13-25-20(29)18-7-4-12-26-22(32)27(23(33)28(18)26)19(21(30)31)14-34-17-5-2-1-3-6-17/h1-7,15-16,18-19H,8-14,24H2,(H,25,29)(H,30,31)/t15-,16-,18?,19?
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.

242#18758
2191#20652
2198#20659
255#20667
2223#20680
2086#21575
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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 161.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 487.574 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.074; 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 · 220