Molecule card · MolClass #17265
1495550
1495550: 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
- 17265
- InChIKey
- NTZOUJJCRUXENE-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)c2nc1CC(C)(C)CNC(=O)c1s2
- Standard InChI
- InChI=1S/C13H21N3OS/c1-5-16(6-2)12-15-9-7-13(3,4)8-14-11(17)10(9)18-12/h5-8H2,1-4H3,(H,14,17)
- Stored Murcko scaffold
- n1csc2[CH]NCCCc12
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 267.392 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.689
- 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 · 1495550