Molecule card · MolClass #15106
3025410
3025410: 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
- 15106
- InChIKey
- RBBBIVCVBJLFGP-AWQFTUOYSA-N
- Canonical SMILES
- N#Cc4c2C1CCN(CC1)c2sc4(N=Cc3cc(ccc3(O))Br)
- Standard InChI
- InChI=1S/C17H14BrN3OS/c18-12-1-2-14(22)11(7-12)9-20-16-13(8-19)15-10-3-5-21(6-4-10)17(15)23-16/h1-2,7,9-10,22H,3-6H2/b20-9+
- Stored Murcko scaffold
- N(=Cc1ccccc1)c2sc3c(c2)C4CCN3CC4
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.
- 17511106#30971
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 388.283 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 · 3025410