Molecule card · MolClass #2230

AMCINONIDE

AMCINONIDE: 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: AMCINONIDECompound accumulation in C. elegans · compound_name
MolClass ID: 2230
InChIKey: ILKJAFIWWBXGDU-ZYDCGBIBSA-N
Canonical SMILES: CC(=O)OCC(=O)C46(OC1(CCCC1)OC6(CC3C5CCC2=CC(=O)C=CC2(C)C5(F)(C(O)CC34(C))))
Standard InChI: InChI=1S/C28H35FO7/c1-16(30)34-15-22(33)28-23(35-26(36-28)9-4-5-10-26)13-20-19-7-6-17-12-18(31)8-11-24(17,2)27(19,29)21(32)14-25(20,28)3/h8,11-12,19-21,23,32H,4-7,9-10,13-15H2,1-3H3/t19?,20?,21-,23+,24-,25-,27-,28+/m0/s1
Stored Murcko scaffold: O1C2CC3C(CCC4C5C=C[CH]C=C5CCC43)C2OC16CCCC6

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.

855515#35884
CC(=O)OCC(=O)C12OC3(CCCC3)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C#155926

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 502.573 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.34; 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 · -30.4823954762067