Molecule card · MolClass #14753
1183653
1183653: 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
- 14753
- InChIKey
- YNVZDKRPNZBCDC-UHFFFAOYSA-N
- Canonical SMILES
- O=C2c1ccccc1C3Nc4cc(cnc4(NC23))Br
- Standard InChI
- InChI=1S/C14H6BrN3O/c15-7-5-10-14(16-6-7)18-12-11(17-10)8-3-1-2-4-9(8)13(12)19/h1-6H
- Stored Murcko scaffold
- n1cccc2nc-3c(nc12)[CH]c4ccccc43
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.121 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.53
- 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 · 1183653