Molecule card · MolClass #20933

2492

2492: 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: 20933
InChIKey: IKQMHFZHDASAJP-NMBLWERJSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)C2CCC1CN(CC(=O)N12)C(=O)COc3ccccc3)C(=O)c4nccs4
Standard InChI: InChI=1S/C25H31N7O5S/c26-25(27)29-10-4-7-18(22(35)24-28-11-12-38-24)30-23(36)19-9-8-16-13-31(14-20(33)32(16)19)21(34)15-37-17-5-2-1-3-6-17/h1-3,5-6,11-12,16,18-19H,4,7-10,13-15H2,(H,30,36)(H4,26,27,29)/t16-,18?,19-/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]C2N3[CH]CN([CH]COc4ccccc4)CC3CC2

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: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 199.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 541.625 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.165; 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 · 2492