Molecule card · MolClass #80533
KM 06944
KM 06944: 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
- KM 06944Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80533
- InChIKey
- BNBQJIJARROBBZ-XMHGGMMESA-N
- Canonical SMILES
- N#CC(=NNc1ccc(F)cc1)C(=O)c2ccccc2
- Standard InChI
- InChI=1S/C15H10FN3O/c16-12-6-8-13(9-7-12)18-19-14(10-17)15(20)11-4-2-1-3-5-11/h1-9,18H/b19-14+
- Stored Murcko scaffold
- N(=C[CH]c1ccccc1)Nc2ccccc2
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.
- 24819867#49179
- 24820117#49184
- 24820240#49190
- 24787965#49670
- 24783717#49760
- 17401405#51220
- KM 04879#80517
- N#CC(=NNc1ccccc1)C(=O)c1ccccc1OC(F)(F)F#150824
- N#CC(=NNc1ccc(F)cc1)C(=O)c1ccccc1#150828
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 267.258 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.186
- 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.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · KM 06944