Molecule card · MolClass #14924
1939435
1939435: 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
- 14924
- InChIKey
- HCTFBQPIVLUDRJ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)c(cc1(C))C=C3C(=O)n2c4ncc(cc4(nc2S3))Br
- Standard InChI
- InChI=1S/C18H14BrN3OS/c1-9-4-11(3)12(5-10(9)2)6-15-17(23)22-16-14(21-18(22)24-15)7-13(19)8-20-16/h4-8H,1-3H3
- Stored Murcko scaffold
- n1cccc2nc3SC(=Cc4ccccc4)[CH]n3c12
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.
- 24823349#39441
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 400.294 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.577
- 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 · 1939435