Molecule card · MolClass #31287
14726991
14726991: 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
- 14726991Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31287
- InChIKey
- GVMUAKAXQBBKKO-UHFFFAOYSA-N
- Canonical SMILES
- CCC(C)(C)n3nnnc3(CN2CCc1ccccc12)
- Standard InChI
- InChI=1S/C15H21N5/c1-4-15(2,3)20-14(16-17-18-20)11-19-10-9-12-7-5-6-8-13(12)19/h5-8H,4,9-11H2,1-3H3
- Stored Murcko scaffold
- n1n[nH]c(n1)CN2c3ccccc3CC2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.361 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.763
- 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 · 14726991