Molecule card · MolClass #16912
1910164
1910164: 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
- 16912
- InChIKey
- QBCCRWROVVZMOE-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc2c1ccc(cc1n3ccccc23)OC4NCC(CC4Cl)C(F)(F)F
- Standard InChI
- InChI=1S/C19H9ClF3N3O/c20-15-7-11(19(21,22)23)10-25-18(15)27-12-4-5-13-14(9-24)16-3-1-2-6-26(16)17(13)8-12/h1-8,10H
- Stored Murcko scaffold
- n1ccccc1Oc2ccc3cc4ccccn4c3c2
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 387.743 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.544
- 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 · 1910164