Molecule card · MolClass #19512

1023

1023: 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: 19512
InChIKey: JXPPFBLPIXIHCM-WEAPTXNRSA-N
Canonical SMILES: Cc1cnc(cn1)C(=O)NCCC(NC(=O)OCc2ccccc2)C(=O)NCC(=O)NC3CCCN(C(=N)N)C3(O)
Standard InChI: InChI=1S/C26H35N9O6/c1-16-12-31-20(13-30-16)23(38)29-10-9-18(34-26(40)41-15-17-6-3-2-4-7-17)22(37)32-14-21(36)33-19-8-5-11-35(24(19)39)25(27)28/h2-4,6-7,12-13,18-19,24,39H,5,8-11,14-15H2,1H3,(H3,27,28)(H,29,38)(H,32,37)(H,33,36)(H,34,40)/t18-,19+,24?/m1/s1
Stored Murcko scaffold: n1ccnc(c1)[CH]NCCC([CH]NC[CH]NC2CNCCC2)N[CH]OCc3ccccc3

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.

1020#19509

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 15; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 7; CDK 2.12 · 2026-08-19
Rotatable bonds: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 224.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 569.614 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.669; 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 · 1023