Molecule card · MolClass #20118

1644

1644: 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: 20118
InChIKey: MDBXQFDKFPPSHT-VXKWHMMOSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)CN2CCCCC(NS(=O)(=O)Cc1ccccc1)C2(=O))C(=O)c4nc3ccccc3s4
Standard InChI: InChI=1S/C28H35N7O5S2/c29-28(30)31-15-8-13-21(25(37)26-33-20-11-4-5-14-23(20)41-26)32-24(36)17-35-16-7-6-12-22(27(35)38)34-42(39,40)18-19-9-2-1-3-10-19/h1-5,9-11,14,21-22,34H,6-8,12-13,15-18H2,(H,32,36)(H4,29,30,31)/t21-,22-/m0/s1
Stored Murcko scaffold: n1c(sc2ccccc12)[CH]CN[CH]CN3[CH]C(NSCc4ccccc4)CCCC3

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: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 224.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 613.755 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.074; 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 · 1644