Molecule card · MolClass #20059

1585

1585: 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: 20059
InChIKey: HGZAKQZABFGBLF-BVSLBCMMSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)C2CCC1CN(CC(=O)N12)C(=O)CCc3ccccc3)C(=O)c5nc4CCCc4s5
Standard InChI: InChI=1S/C29H37N7O4S/c30-29(31)32-15-5-9-21(26(39)28-34-20-8-4-10-23(20)41-28)33-27(40)22-13-12-19-16-35(17-25(38)36(19)22)24(37)14-11-18-6-2-1-3-7-18/h1-3,6-7,19,21-22H,4-5,8-17H2,(H,33,40)(H4,30,31,32)/t19-,21-,22-/m0/s1
Stored Murcko scaffold: n1c(sc2c1CCC2)[CH]CN[CH]C3N4[CH]CN([CH]CCc5ccccc5)CC4CC3

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: 189.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 579.716 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.673; 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 · 1585