Molecule card · MolClass #16904
1701332
1701332: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 16904
- InChIKey
- MJIAQWLDYWPMPY-UHFFFAOYSA-N
- Canonical SMILES
- O=C3c4ccccc4(NC(COc1ccc(cc1)Cl)N3(C2CCC(CN2)Br))
- Standard InChI
- InChI=1S/C20H13BrClN3O2/c21-13-5-10-18(23-11-13)25-19(12-27-15-8-6-14(22)7-9-15)24-17-4-2-1-3-16(17)20(25)26/h1-11H,12H2
- Stored Murcko scaffold
- n1ccccc1N2[CH]c3ccccc3N=C2COc4ccccc4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 39.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 442.693 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.575
- 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 · 1701332