Molecule card · MolClass #17246

1979913

1979913: 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: 17246
InChIKey: DJXROCSDUAQKDR-UHFFFAOYSA-N
Canonical SMILES: CC1(C)(CC(=O)C5=C(C1)N=C2c6ccccc6(C(=O)C2C5(c3ccc(cc3)OC(=O)c4ccc(cc4)Br)))
Standard InChI: InChI=1S/C31H24BrNO4/c1-31(2)15-23-26(24(34)16-31)25(27-28(33-23)21-5-3-4-6-22(21)29(27)35)17-9-13-20(14-10-17)37-30(36)18-7-11-19(32)12-8-18/h3-14,25,27H,15-16H2,1-2H3
Stored Murcko scaffold: N=1C2=C([CH]CCC2)C(c3ccc(O[CH]c4ccccc4)cc3)C5[CH]c6ccccc6C15

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 554.431 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.866; 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 · 1979913