Molecule card · MolClass #35463
865455
865455: 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
- 865455Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35463
- InChIKey
- QTIKIGGPQGCTBR-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nn3c4CCCC(=O)c4(cnc3(c1c2ccccc2))
- Standard InChI
- InChI=1S/C17H15N3O/c1-11-16(12-6-3-2-4-7-12)17-18-10-13-14(20(17)19-11)8-5-9-15(13)21/h2-4,6-7,10H,5,8-9H2,1H3
- Stored Murcko scaffold
- n1cc2[CH]CCCc2n3ncc(-c4ccccc4)c13
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
- 47.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 277.321 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.578
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 865455