Molecule card · MolClass #14314

3187114

3187114: 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: 14314
InChIKey: ZOMWZNPBCHTTIE-UHFFFAOYSA-N
Canonical SMILES: COc4cc5CCN(Cc1cc2OCOc2(cc1Br))C(C3CC3)c5(cc4(O))
Standard InChI: InChI=1S/C21H22BrNO4/c1-25-18-6-13-4-5-23(21(12-2-3-12)15(13)8-17(18)24)10-14-7-19-20(9-16(14)22)27-11-26-19/h6-9,12,21,24H,2-5,10-11H2,1H3
Stored Murcko scaffold: O1c2ccc(cc2OC1)CN3CCc4ccccc4C3C5CC5

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: 2; 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: 51.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 432.308 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.966; 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 · 3187114