Structure of molecule 2036

Molecule card · MolClass #2036

Verteporfin

Verteporfin: 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
VerteporfinFlucanozole Synergizer · compound_name
MolClass ID
2036
InChIKey
YATYQCFMNHZLNW-KDZSDNBYSA-N
Canonical SMILES
C=Cc2c(C)c1cc6nc(cc4[nH]c(cc3nc(cc2([nH]1))C(C)=C3(CCC(=O)O))c(CCC(=O)O)c4(C))C5(C)(C6(=CC=C(C(=O)OC)C5(C(=O)OC)))
Standard InChI
InChI=1S/C40H38N4O8/c1-8-22-19(2)28-16-33-26-12-9-25(38(49)51-6)37(39(50)52-7)40(26,5)34(44-33)18-29-21(4)24(11-14-36(47)48)32(43-29)17-31-23(10-13-35(45)46)20(3)27(42-31)15-30(22)41-28/h8-9,12,15-18,37H,1,10-11,13-14H2,2-7H3,(H,45,46)(H,47,48)/b27-15-,28-16-,29-18-,30-15-,31-17-,32-17-,33-16-,34-18-/t37?,40-/m1/s1
Stored Murcko scaffold
n1c2C=Cc1cc3ccc(cc4nc(cc5ccc(c2)[nH]5)C6=CC=CCC46)[nH]3

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
10
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
11
CDK 2.12 · 2026-08-19
Topological polar surface area
184.56 Ų
CDK 2.12 · 2026-08-19
Molecular weight
704.769 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.984
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.

  • Flucanozole Synergizer

    Dataset #3 · Verteporfin