Structure of molecule 1258

Molecule card · MolClass #1258

telmisartan

telmisartan: 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
telmisartanCaco2 Penetration · compound_name
MolClass ID
1258
InChIKey
MROWIVIPYOQBQB-UHFFFAOYSA-N
Canonical SMILES
CCCc4nc1ccc(cc1n4(Cc2ccc(cc2)c3ccccc3(C(O)=O)))c6nc5c(C)cccc5n6(C)
Standard InChI
InChI=1S/C33H30N4O2/c1-4-8-30-34-27-18-17-24(32-35-31-21(2)9-7-12-28(31)36(32)3)19-29(27)37(30)20-22-13-15-23(16-14-22)25-10-5-6-11-26(25)33(38)39/h5-7,9-19H,4,8,20H2,1-3H3,(H,38,39)
Stored Murcko scaffold
n1cn(c2cc(ccc12)-c3nc4ccccc4[nH]3)Cc5ccc(cc5)-c6ccccc6

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
72.94 Ų
CDK 2.12 · 2026-08-19
Molecular weight
514.618 g/mol
CDK 2.12 · 2026-08-19
XLogP
7.722
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.

  • Caco2 Penetration

    Dataset #2 · telmisartan