Molecule card · MolClass #14720
1933542
1933542: 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
- 14720
- InChIKey
- LBADASFODMEXTA-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)C1CCc2c(C1)sc3NCN(N)C(=N)c23
- Standard InChI
- InChI=1S/C14H20N4S/c1-14(2,3)8-4-5-9-10(6-8)19-13-11(9)12(15)18(16)7-17-13/h7-8,15H,4-6,16H2,1-3H3
- Stored Murcko scaffold
- N1=CN[CH]c2c1sc3c2CCCC3
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.
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.402 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.476
- 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 · 1933542