Molecule card · MolClass #29595
24796675
24796675: 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
- 24796675Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29595
- InChIKey
- SUYMDQIIVHEGDV-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1cccnc1)N3N=C2CCCCCC2C3(O)C(F)(F)F
- Standard InChI
- InChI=1S/C15H16F3N3O2/c16-15(17,18)14(23)11-6-2-1-3-7-12(11)20-21(14)13(22)10-5-4-8-19-9-10/h4-5,8-9,11,23H,1-3,6-7H2
- Stored Murcko scaffold
- n1cccc(c1)[CH]N2N=C3CCCCCC3C2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.302 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.38
- 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 · 24796675