Molecule card · MolClass #20974

2538

2538: 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: 20974
InChIKey: FRQVGBMBCULWBA-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)N(CCCc2ccc(cc2)c3ccccc3S(N)(=O)=O)CCOc4ccccc4
Standard InChI: InChI=1S/C30H32N4O3S/c31-30(32)25-9-6-10-26(22-25)34(20-21-37-27-11-2-1-3-12-27)19-7-8-23-15-17-24(18-16-23)28-13-4-5-14-29(28)38(33,35)36/h1-6,9-18,22H,7-8,19-21H2,(H3,31,32)(H2,33,35,36)
Stored Murcko scaffold: O(c1ccccc1)CCN(c2ccccc2)CCCc3ccc(cc3)-c4ccccc4

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 130.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 528.667 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.193; 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 · 2538