Molecule card · MolClass #20506

2035

2035: 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: 20506
InChIKey: DBOAHQYVPCTALU-KRWDZBQOSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)CN1CCN(CC1(=O))C(=O)Cc2ccccc2)C(=O)c3nccs3
Standard InChI: InChI=1S/C23H29N7O4S/c24-23(25)27-8-4-7-17(21(34)22-26-9-12-35-22)28-18(31)14-29-10-11-30(15-20(29)33)19(32)13-16-5-2-1-3-6-16/h1-3,5-6,9,12,17H,4,7-8,10-11,13-15H2,(H,28,31)(H4,24,25,27)/t17-/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]CN2[CH]CN([CH]Cc3ccccc3)CC2

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.

3268#21681
4542#22883

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: 499.588 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.351; 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 · 2035