Molecule card · MolClass #17136
1927230
1927230: 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
- 17136
- InChIKey
- QVUOUDGBSYBZSJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCCCn1ccnc1)C(=O)Nc2ccc(cc2)Br
- Standard InChI
- InChI=1S/C14H15BrN4O2/c15-11-2-4-12(5-3-11)18-14(21)13(20)17-6-1-8-19-9-7-16-10-19/h2-5,7,9-10H,1,6,8H2,(H,17,20)(H,18,21)
- Stored Murcko scaffold
- n1ccn(c1)CCCN[CH][CH]Nc2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.199 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.736
- 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 · 1927230