Molecule card · MolClass #13752

3001163

3001163: 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

MolClass ID: 13752
InChIKey: IEWFOQOSANHBGB-UHFFFAOYSA-N
Canonical SMILES: COc4cc(OC)c(cc4(C(O)C3C=CC1C(=O)NC(=O)C1N3(Nc2ccccn2)))Br
Standard InChI: InChI=1S/C21H21BrN4O5/c1-30-15-10-16(31-2)13(22)9-12(15)19(27)14-7-6-11-18(21(29)24-20(11)28)26(14)25-17-5-3-4-8-23-17/h3-11,14,18-19,27H,1-2H3,(H,23,25)(H,24,28,29)
Stored Murcko scaffold: n1ccccc1NN2C(C=CC3[CH]N[CH]C23)Cc4ccccc4

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.

3093390#13744
3001076#13746
3093479#13749
3000128#13753
3000129#13754
3000205#13756
3000139#13767
3093746#13768
3001088#13785
3093391#13786
3093474#13789

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 489.32 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.23; 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 · 3001163