Molecule card · MolClass #14982
3038457
3038457: 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
- 14982
- InChIKey
- GAMOOKFACBSSHW-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)N3NNc4c2c(C)cc(C)nc2sc4(C3(=O))
- Standard InChI
- InChI=1S/C17H14N4OS/c1-9-4-6-12(7-5-9)21-17(22)15-14(19-20-21)13-10(2)8-11(3)18-16(13)23-15/h4-8H,1-3H3
- Stored Murcko scaffold
- N1=NN([CH]c2sc3ncccc3c12)c4ccccc4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.386 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.259
- 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 · 3038457