Molecule card · MolClass #31909
24809108
24809108: 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
- 24809108Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31909
- InChIKey
- ADVAJKSOIWLHPJ-UHFFFAOYSA-N
- Canonical SMILES
- Oc3c5CCCc5(nc4nc(NCc2cccc1ccccc12)nn34)
- Standard InChI
- InChI=1S/C19H17N5O/c25-17-15-9-4-10-16(15)21-19-22-18(23-24(17)19)20-11-13-7-3-6-12-5-1-2-8-14(12)13/h1-3,5-8,25H,4,9-11H2,(H,20,23)
- Stored Murcko scaffold
- n1c(nn2cc3c(nc12)CCC3)NCc4cccc5ccccc54
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.372 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.458
- 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 · 24809108