Structure of molecule 25151

Molecule card · MolClass #25151

103731512

103731512: 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

Imported compound names
103731512Liver Toxcicity · compound_name
MolClass ID
25151
InChIKey
BAWFJGJZGIEFAR-ONQKJJRFSA-N
Canonical SMILES
NC(=O)c1ccc[n+](c1)C5OC(COP(=O)(O)OP(=O)([O-])OCC2OC(C(O)C2(O))n4cnc3c(N)ncnc34)C(O)C5(O)
Standard InChI
InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11+,13-,14+,15-,16+,20?,21?/m1/s1
Stored Murcko scaffold
n1cnc2c(ncn2C3OC(COPOPOCC4OC([n+]5ccccc5)CC4)CC3)c1

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
19
CDK 2.12 · 2026-08-19
Hydrogen bond donors
7
CDK 2.12 · 2026-08-19
Rotatable bonds
11
CDK 2.12 · 2026-08-19
Topological polar surface area
340.71 Ų
CDK 2.12 · 2026-08-19
Molecular weight
663.426 g/mol
CDK 2.12 · 2026-08-19
XLogP
-4.2
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.

  • Liver Toxcicity

    Dataset #17 · 103731512