Molecule card · MolClass #18093
1922985
1922985: 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
- 18093
- InChIKey
- FGHBFLJBDNXLIJ-VKAVYKQESA-N
- Canonical SMILES
- Cc1ccc(cc1)NC(NN=C2CCCC(C)C2)=S
- Standard InChI
- InChI=1S/C15H21N3S/c1-11-6-8-13(9-7-11)16-15(19)18-17-14-5-3-4-12(2)10-14/h6-9,12H,3-5,10H2,1-2H3,(H2,16,18,19)/b17-14-
- Stored Murcko scaffold
- N(N[CH]Nc1ccccc1)=C2CCCCC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 275.414 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.244
- 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 · 1922985