Molecule card · MolClass #22507

4150

4150: 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: 22507
InChIKey: OFHIDRGUDULJBU-AXHZCLLHSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)C2CCN3CCC(N)(Cc1ccccc1)CN23)C(=O)c4nccs4
Standard InChI: InChI=1S/C24H34N8O2S/c25-23(26)29-10-4-7-18(20(33)22-28-11-14-35-22)30-21(34)19-8-12-31-13-9-24(27,16-32(19)31)15-17-5-2-1-3-6-17/h1-3,5-6,11,14,18-19H,4,7-10,12-13,15-16,27H2,(H,30,34)(H4,25,26,29)/t18-,19-,24+/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]C2N3N(CC2)CCC(Cc4ccccc4)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: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 181.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 498.646 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.08; 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 · 4150