Molecule card · MolClass #2200

TRIPTOPHENOLIDE

TRIPTOPHENOLIDE: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: TRIPTOPHENOLIDECompound accumulation in C. elegans · compound_name
MolClass ID: 2200
InChIKey: KPXIBWGPZSPABK-XLIONFOSSA-N
Canonical SMILES: [H]C34(CCc1c(O)c(ccc1C4(C)(CCC=2C(=O)OCC=23))C(C)C)
Standard InChI: InChI=1S/C20H24O3/c1-11(2)12-4-6-16-14(18(12)21)5-7-17-15-10-23-19(22)13(15)8-9-20(16,17)3/h4,6,11,17,21H,5,7-10H2,1-3H3/t17-,20+/m1/s1
Stored Murcko scaffold: O1[CH]C2=C(C1)C3CCc4ccccc4C3CC2

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.

CC(C)c1ccc2c(c1O)CCC1C3=C(CCC21C)C(=O)OC3#155936

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 46.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 312.404 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.793; 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.

Compound accumulation in C. elegans
Dataset #4 · -11.008246799845