Molecule card · MolClass #19498

1009

1009: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 19498
InChIKey: QWZXKZMZIFAKJQ-OAHKIBNBSA-N
Canonical SMILES: COC(=O)C(NC(=O)C(NC(=O)C(Cc1ccc(cc1)[N+](=O)[O-])NC(=O)CCCN=C(N)N)C(C)O)C2CCCCC2
Standard InChI: InChI=1S/C27H41N7O8/c1-16(35)22(25(38)33-23(26(39)42-2)18-7-4-3-5-8-18)32-24(37)20(31-21(36)9-6-14-30-27(28)29)15-17-10-12-19(13-11-17)34(40)41/h10-13,16,18,20,22-23,35H,3-9,14-15H2,1-2H3,(H,31,36)(H,32,37)(H,33,38)(H4,28,29,30)/t16?,20-,22-,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.

2578#21011
5035#23352

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: 241.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 591.658 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.156; 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 · 1009