Molecule card · MolClass #18092
1119277
1119277: 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
- 18092
- InChIKey
- YQXPNXFPFBBPAM-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C(C(CNN1C34(CC2CC(CC(C2)C3)C4))Cl)Cl
- Standard InChI
- InChI=1S/C14H16Cl2N2O/c15-11-7-17-18(13(19)12(11)16)14-4-8-1-9(5-14)3-10(2-8)6-14/h7-10H,1-6H2
- Stored Murcko scaffold
- N1=CC=C[CH]N1C23CC4CC(CC(C4)C2)C3
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 17.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.196 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.247
- 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 · 1119277