Molecule card · MolClass #23043

4710

4710: 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: 23043
InChIKey: ITDFXEZJNBDSBN-FCHUYYIVSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)CNC(=O)C(CC1CCCCC1)NS(=O)(=O)Cc2ccccc2)C(=O)c3nccs3
Standard InChI: InChI=1S/C27H39N7O5S2/c28-27(29)31-13-7-12-21(24(36)26-30-14-15-40-26)33-23(35)17-32-25(37)22(16-19-8-3-1-4-9-19)34-41(38,39)18-20-10-5-2-6-11-20/h2,5-6,10-11,14-15,19,21-22,34H,1,3-4,7-9,12-13,16-18H2,(H,32,37)(H,33,35)(H4,28,29,31)/t21-,22+/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]CN[CH]C(NSCc2ccccc2)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: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 19; CDK 2.12 · 2026-08-19
Topological polar surface area: 232.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 605.776 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.527; 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 · 4710