Molecule card · MolClass #19339

832

832: 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: 19339
InChIKey: ZTFYCHKQLUDFKU-QHAWAJNXSA-N
Canonical SMILES: NC(=N)NCCCC2NC(=O)C3CCCN3(C(=O)C(Cc1ccccc1)NC(=O)CCCCCNC(=O)C2(=O))
Standard InChI: InChI=1S/C27H39N7O5/c28-27(29)31-15-7-11-19-23(36)25(38)30-14-6-2-5-13-22(35)32-20(17-18-9-3-1-4-10-18)26(39)34-16-8-12-21(34)24(37)33-19/h1,3-4,9-10,19-21H,2,5-8,11-17H2,(H,30,38)(H,32,35)(H,33,37)(H4,28,29,31)/t19-,20+,21-/m1/s1
Stored Murcko scaffold: c1ccc(cc1)CC2[CH]N3CCCC3[CH]NC[CH][CH]NCCCCC[CH]N2

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 186.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 541.644 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.009; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 832