Molecule card · MolClass #18708

192

192: 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: 18708
InChIKey: NAQFSYAUNUEGJW-ZBKIVJSUSA-N
Canonical SMILES: COc4ccc(CCNC(=O)C(=O)C(CCCN=C(N)N)NC(=O)C2CCN3CCC(N)(Cc1ccccc1)CN23)cc4
Standard InChI: InChI=1S/C31H44N8O4/c1-43-24-11-9-22(10-12-24)13-17-35-29(42)27(40)25(8-5-16-36-30(32)33)37-28(41)26-14-18-38-19-15-31(34,21-39(26)38)20-23-6-3-2-4-7-23/h2-4,6-7,9-12,25-26H,5,8,13-21,34H2,1H3,(H,35,42)(H,37,41)(H4,32,33,36)/t25-,26-,31+/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CCN[CH][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.

186#18702
3957#22323

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 181.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 592.733 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.462; 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 · 192