Molecule card · MolClass #23352

5035

5035: 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: 23352
InChIKey: AYSCCJSVWJNOID-ZCTXOJCTSA-N
Canonical SMILES: CC(O)C(NC(=O)C(Cc1ccc(cc1)[N+](=O)[O-])NC(=O)CCCN=C(N)N)C(=O)NC(CO)C2CCCCC2
Standard InChI: InChI=1S/C26H41N7O7/c1-16(35)23(25(38)31-21(15-34)18-6-3-2-4-7-18)32-24(37)20(30-22(36)8-5-13-29-26(27)28)14-17-9-11-19(12-10-17)33(39)40/h9-12,16,18,20-21,23,34-35H,2-8,13-15H2,1H3,(H,30,36)(H,31,38)(H,32,37)(H4,27,28,29)/t16?,20-,21+,23-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CC[CH]NC[CH]NCC2CCCCC2

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.

1009#19498
2578#21011

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 7; CDK 2.12 · 2026-08-19
Rotatable bonds: 18; CDK 2.12 · 2026-08-19
Topological polar surface area: 235.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 563.647 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.678; 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 · 5035