Molecule card · MolClass #20543

2075

2075: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 20543
InChIKey: XZWDCQQEBVTPIG-YHGPEZAFSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)C2CCN3CCC(N)(Cc1ccccc1)C(=O)N23)C(=O)c5nc4ccccc4s5
Standard InChI: InChI=1S/C28H34N8O3S/c29-27(30)32-14-6-10-20(23(37)25-34-19-9-4-5-11-22(19)40-25)33-24(38)21-12-15-35-16-13-28(31,26(39)36(21)35)17-18-7-2-1-3-8-18/h1-5,7-9,11,20-21H,6,10,12-17,31H2,(H,33,38)(H4,29,30,32)/t20-,21-,28+/m0/s1
Stored Murcko scaffold: n1c(sc2ccccc12)[CH]CN[CH]C3N4[CH]C(Cc5ccccc5)CCN4CC3

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: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 198.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 562.689 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.268; 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 · 2075