Molecule card · MolClass #20112

1638

1638: 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: 20112
InChIKey: NQGYWVUHSOAKGK-LLLPINGXSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)C2CCCN2(C(=O)NC(C=O)Cc1ccccc1))C(=O)c4nc3ccccc3s4
Standard InChI: InChI=1S/C28H33N7O4S/c29-27(30)31-14-6-11-21(24(37)26-34-20-10-4-5-13-23(20)40-26)33-25(38)22-12-7-15-35(22)28(39)32-19(17-36)16-18-8-2-1-3-9-18/h1-5,8-10,13,17,19,21-22H,6-7,11-12,14-16H2,(H,32,39)(H,33,38)(H4,29,30,31)/t19-,21?,22-/m0/s1
Stored Murcko scaffold: n1c(sc2ccccc12)[CH]CN[CH]C3N([CH]NCCc4ccccc4)CCC3

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: 198.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 563.673 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.369; 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 · 1638