Molecule card · MolClass #24527
3910-0470
3910-0470: 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
- Imported compound names
- 3910-0470Compound aggregation · compound_name
- MolClass ID
- 24527
- InChIKey
- YHOWSNWCXKXTOT-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc3c(cc1(C))[n+](C)cn3(CC(O)COC2CCCCC2)
- Standard InChI
- InChI=1S/C19H29N2O2/c1-14-9-18-19(10-15(14)2)21(13-20(18)3)11-16(22)12-23-17-7-5-4-6-8-17/h9-10,13,16-17,22H,4-8,11-12H2,1-3H3/q+1
- Stored Murcko scaffold
- O(CCCn1c[nH+]c2ccccc21)C3CCCCC3
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 317.446 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.585
- 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.
Compound aggregation
Dataset #16 · 3910-0470