Molecule card · MolClass #21518

3100

3100: 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: 21518
InChIKey: PJHHSGILIGVDLH-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)n5nc(C(N)=O)c4CCN(C2CCN(CC2)c3ccccc3S(C)(=O)=O)C(=O)c45
Standard InChI: InChI=1S/C26H29N5O5S/c1-36-19-9-7-18(8-10-19)31-24-20(23(28-31)25(27)32)13-16-30(26(24)33)17-11-14-29(15-12-17)21-5-3-4-6-22(21)37(2,34)35/h3-10,17H,11-16H2,1-2H3,(H2,27,32)
Stored Murcko scaffold: n1cc2c([CH]N(CC2)C3CCN(c4ccccc4)CC3)n1-c5ccccc5

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 136.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 523.606 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.722; 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 · 3100