Molecule card · MolClass #17349

3123059

3123059: 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

MolClass ID: 17349
InChIKey: DOYQZWMXYNYQKP-UHFFFAOYSA-N
Canonical SMILES: COc5cc(OC)c(cc5(NC(=O)c3oc4ccc2OC1(CCCC1)CC(=O)c2c4(c3(C))))Cl
Standard InChI: InChI=1S/C25H24ClNO6/c1-13-21-17(6-7-18-22(21)16(28)12-25(33-18)8-4-5-9-25)32-23(13)24(29)27-15-10-14(26)19(30-2)11-20(15)31-3/h6-7,10-11H,4-5,8-9,12H2,1-3H3,(H,27,29)
Stored Murcko scaffold: o1c([CH]Nc2ccccc2)cc3c1ccc4OC5(C[CH]c43)CCCC5

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.

No other molecules currently have this stored scaffold.

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 469.915 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.006; 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.

Auto-fluorescence Prediction
Dataset #13 · 3123059