Molecule card · MolClass #2129

PROTOPORPHYRIN IX

PROTOPORPHYRIN IX: 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: PROTOPORPHYRIN IXCompound accumulation in C. elegans · compound_name
MolClass ID: 2129
InChIKey: ZZDQDWUZYJIYIF-VJCKZMALSA-N
Canonical SMILES: C=Cc2c(C)c1cc5nc(cc4[nH]c(cc3nc(cc2([nH]1))C(C)=C3(C=C))c(C)c4(CCC(=O)O))C(CCC(=O)O)=C5(C)
Standard InChI: InChI=1S/C34H32N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13?,26-13-,27-14-,28-15-,29-14?,30-15?,31-16?,32-16-
Stored Murcko scaffold: n1c2C=Cc1cc3ccc(cc4nc(C=C4)cc5ccc(c2)[nH]5)[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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 131.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 562.659 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.046; 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.

Compound accumulation in C. elegans
Dataset #4 · -13.765788675159