Molecule card · MolClass #14956
1297433
1297433: 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
- 14956
- InChIKey
- JRSVZNGGQVTBBP-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2c(C)c1c(ncnc1s2)N3CCCCC3(C)
- Standard InChI
- InChI=1S/C16H21N3O2S/c1-4-21-16(20)13-11(3)12-14(17-9-18-15(12)22-13)19-8-6-5-7-10(19)2/h9-10H,4-8H2,1-3H3
- Stored Murcko scaffold
- n1cnc(c2ccsc12)N3CCCCC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.424 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.798
- 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 · 1297433