Molecule card · MolClass #1650

Anisomycin

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

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: AnisomycinFlucanozole Synergizer · compound_name
MolClass ID: 1650
InChIKey: YKJYKKNCCRKFSL-RDBSUJKOSA-N
Canonical SMILES: COc1ccc(cc1)CC2NCC(O)C2(OC(C)=O)
Standard InChI: InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1
Stored Murcko scaffold: c1ccc(cc1)CC2NCCC2

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.

COc1ccc(CC2NCC(O)C2OC(C)=O)cc1#155361

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 265.305 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.259; 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 · Anisomycin
BetaCell Transdifferentiation
Dataset #11 · 336