Molecule card · MolClass #2158

LEUCODIN

LEUCODIN: 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: LEUCODINCompound accumulation in C. elegans · compound_name
MolClass ID: 2158
InChIKey: BJPSSVHNEGMBDQ-PJQZNRQZSA-N
Canonical SMILES: CC=2CCC1C(C)C(=O)OC1C3C(C)=CC(=O)C=23
Standard InChI: InChI=1S/C15H18O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,9-10,13-14H,4-5H2,1-3H3/t9-,10+,13+,14-/m0/s1
Stored Murcko scaffold: O1[CH]CC2CCC=C3[CH]C=CC3C12

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.

Austricine#1373
Leucomisine#1911
CC1C2CCC(C)=C3C(C2OC1=O)C(C)=CC3=O#155087
O.CC1C2C(O)CC(C)=C3C(C2OC1=O)C(C)=CC3=O#155183
CC1C2C(O)CC(C)=C3C(C2OC1=O)C(C)=CC3=O#156443

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 43.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 246.302 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.131; 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 · -7.69666572606329