Molecule card · MolClass #23143

4815

4815: 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: 23143
InChIKey: SDJCPIWSKUPZHH-NRFANRHFSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)CN3C(=O)C(NCCc1ccccc1)=NC(=C3(c2ccccc2))Cl)C(=O)c4nccs4
Standard InChI: InChI=1S/C29H31ClN8O3S/c30-25-23(20-10-5-2-6-11-20)38(28(41)26(37-25)33-15-13-19-8-3-1-4-9-19)18-22(39)36-21(12-7-14-35-29(31)32)24(40)27-34-16-17-42-27/h1-6,8-11,16-17,21H,7,12-15,18H2,(H,33,37)(H,36,39)(H4,31,32,35)/t21-/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]CN2[CH]C(=NC=C2c3ccccc3)NCCc4ccccc4

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: 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: 193.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 607.128 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.503; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 4815