Molecule card · MolClass #18286
1290174
1290174: 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
- 18286
- InChIKey
- XNIFZSKEOIBNNS-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC1CCNCC1)c3cc2CCCc2s3
- Standard InChI
- InChI=1S/C13H12N2OS/c16-13(15-10-4-6-14-7-5-10)12-8-9-2-1-3-11(9)17-12/h4-8H,1-3H2,(H,14,15,16)
- Stored Murcko scaffold
- n1ccc(cc1)N[CH]c2sc3c(c2)CCC3
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
- 2
- 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
- 70.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 244.314 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.079
- 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 · 1290174