Molecule card · MolClass #25837
24826430
24826430: 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
- 24826430Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25837
- InChIKey
- RNJRMXNHUISSOO-UHFFFAOYSA-O
- Canonical SMILES
- Cc3cc(C)nc(NNC1=CC(CC(C)(C)C1)=[N+]2CCCCC2)n3
- Standard InChI
- InChI=1S/C19H29N5/c1-14-10-15(2)21-18(20-14)23-22-16-11-17(13-19(3,4)12-16)24-8-6-5-7-9-24/h10-11H,5-9,12-13H2,1-4H3,(H,20,21,23)/p+1
- Stored Murcko scaffold
- n1cccnc1NNC2=CC(=[N+]3CCCCC3)CCC2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.476 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.486
- 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 · 24826430