Molecule card · MolClass #15328
1943247
1943247: 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
- 15328
- InChIKey
- NFLWKLCVHMRUIV-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCC1CCCNC1)c3cc4nc2c5ccccc5(CCc2c(n4(n3))C(F)(F)F)
- Standard InChI
- InChI=1S/C22H16F3N5O/c23-22(24,25)20-16-8-7-14-5-1-2-6-15(14)19(16)28-18-10-17(29-30(18)20)21(31)27-12-13-4-3-9-26-11-13/h1-6,9-11H,7-8,12H2,(H,27,31)
- Stored Murcko scaffold
- n1cccc(c1)CN[CH]c2nn3cc4c(nc3c2)-c5ccccc5CC4
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
- 72.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 423.391 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.68
- 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 · 1943247