Molecule card · MolClass #21490

3071

3071: 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: 21490
InChIKey: XTQUESUAWAQCON-HJOGWXRNSA-N
Canonical SMILES: CC(C)C(NC(=O)C(Cc1ccccc1)NNC(=O)Nc2ccccc2)C(=O)NC(CCCNC(=N)N)C(=O)c3nccs3
Standard InChI: InChI=1S/C30H39N9O4S/c1-19(2)24(27(42)36-22(14-9-15-34-29(31)32)25(40)28-33-16-17-44-28)37-26(41)23(18-20-10-5-3-6-11-20)38-39-30(43)35-21-12-7-4-8-13-21/h3-8,10-13,16-17,19,22-24,38H,9,14-15,18H2,1-2H3,(H,36,42)(H,37,41)(H4,31,32,34)(H2,35,39,43)/t22-,23-,24-/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]CN[CH]C(NN[CH]Nc2ccccc2)Cc3ccccc3

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: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 8; CDK 2.12 · 2026-08-19
Rotatable bonds: 21; CDK 2.12 · 2026-08-19
Topological polar surface area: 231.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 621.756 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.78; 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 · 3071