Molecule card · MolClass #30096
24818245
24818245: 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
- 24818245Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30096
- InChIKey
- SERSOAJNGUIFSO-UHFFFAOYSA-N
- Canonical SMILES
- O=C1c4cnc5ncnn5(c4(CC2c3ccccc3(CCN12)))
- Standard InChI
- InChI=1S/C16H13N5O/c22-15-12-8-17-16-18-9-19-21(16)14(12)7-13-11-4-2-1-3-10(11)5-6-20(13)15/h1-4,8-9,13H,5-7H2
- Stored Murcko scaffold
- n1cnn2c1ncc3[CH]N4CCc5ccccc5C4Cc32
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.308 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.823
- 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 · 24818245