Structure of molecule 19509

Molecule card · MolClass #19509

1020

1020: 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
19509
InChIKey
TXIQHECSKRKYET-BATLZEKGSA-N
Canonical SMILES
NC(=N)N3CCCC(NC(=O)CNC(=O)C(CCNC(=O)c1cnccn1)NC(=O)OCc2ccccc2)C3(O)
Standard InChI
InChI=1S/C25H33N9O6/c26-24(27)34-12-4-7-18(23(34)38)32-20(35)14-31-21(36)17(8-9-30-22(37)19-13-28-10-11-29-19)33-25(39)40-15-16-5-2-1-3-6-16/h1-3,5-6,10-11,13,17-18,23,38H,4,7-9,12,14-15H2,(H3,26,27)(H,30,37)(H,31,36)(H,32,35)(H,33,39)/t17-,18+,23?/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.

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 Ų
CDK 2.12 · 2026-08-19
Molecular weight
555.587 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.354
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 · 1020