Molecule card · MolClass #18552

32

32: 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: 18552
InChIKey: TYOJRLVJXRQLFG-UHFFFAOYSA-N
Canonical SMILES: CS(=O)(=O)NCC1(CC(=NO1)c2ccc3onc(N)c3(c2))C(=O)Nc4ccc(cn4)c5ccccc5S(N)(=O)=O
Standard InChI: InChI=1S/C24H23N7O7S2/c1-39(33,34)28-13-24(11-18(30-38-24)14-6-8-19-17(10-14)22(25)31-37-19)23(32)29-21-9-7-15(12-27-21)16-4-2-3-5-20(16)40(26,35)36/h2-10,12,28H,11,13H2,1H3,(H2,25,31)(H2,26,35,36)(H,27,29,32)
Stored Murcko scaffold: n1oc2ccc(cc2c1)C3=NOC([CH]Nc4ncc(cc4)-c5ccccc5)C3

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 238.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 585.615 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.554; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 32