Molecule card · MolClass #14894
1648406
1648406: 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
- 14894
- InChIKey
- FDLNQLMGCVOTAT-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCc3c(C1)sc4ncnc(NCCN2CCOCC2)c34
- Standard InChI
- InChI=1S/C17H24N4OS/c1-12-2-3-13-14(10-12)23-17-15(13)16(19-11-20-17)18-4-5-21-6-8-22-9-7-21/h11-12H,2-10H2,1H3,(H,18,19,20)
- Stored Murcko scaffold
- n1cnc(NCCN2CCOCC2)c3c1sc4c3CCCC4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.465 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.179
- 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 · 1648406