Molecule card · MolClass #15685
3123040
3123040: 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
- 15685
- InChIKey
- FACQCFTXSGRYFR-UHFFFAOYSA-N
- Canonical SMILES
- CCN3CCCC3(CNC(=O)c1csc2CCCCCc12)
- Standard InChI
- InChI=1S/C17H26N2OS/c1-2-19-10-6-7-13(19)11-18-17(20)15-12-21-16-9-5-3-4-8-14(15)16/h12-13H,2-11H2,1H3,(H,18,20)
- Stored Murcko scaffold
- s1cc([CH]NCC2NCCC2)c3c1CCCCC3
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
- 60.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.468 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.091
- 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 · 3123040