Molecule card · MolClass #17927
3123310
3123310: 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
- 17927
- InChIKey
- BUGVGPVYWQQFOC-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C2CCN(C2)C(NCC3CCCO3)=S
- Standard InChI
- InChI=1S/C17H24N2OS/c1-13-4-6-14(7-5-13)15-8-9-19(12-15)17(21)18-11-16-3-2-10-20-16/h4-7,15-16H,2-3,8-12H2,1H3,(H,18,21)
- Stored Murcko scaffold
- O1CCCC1CN[CH]N2CCC(c3ccccc3)C2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.452 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.961
- 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 · 3123310