Molecule card · MolClass #15773
1671261
1671261: 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
- 15773
- InChIKey
- VAXJFSSDLGPNRD-UHFFFAOYSA-N
- Canonical SMILES
- C=CCN3Cc2c1CCCCc1sc2N(C3)C(=O)c4ccccc4
- Standard InChI
- InChI=1S/C20H22N2OS/c1-2-12-21-13-17-16-10-6-7-11-18(16)24-20(17)22(14-21)19(23)15-8-4-3-5-9-15/h2-5,8-9H,1,6-7,10-14H2
- Stored Murcko scaffold
- s1c2c(c3c1CCCC3)CNCN2[CH]c4ccccc4
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
- 51.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 338.468 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.827
- 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 · 1671261