Molecule card · MolClass #27603
24805433
24805433: 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
- 24805433Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27603
- InChIKey
- URBJLDIMYRVKRB-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccn3c(c1)nc(C)c3(C(=O)NN=C2CCCCCCC2)
- Standard InChI
- InChI=1S/C18H24N4O/c1-13-10-11-22-16(12-13)19-14(2)17(22)18(23)21-20-15-8-6-4-3-5-7-9-15/h10-12H,3-9H2,1-2H3,(H,21,23)
- Stored Murcko scaffold
- n1cc([CH]NN=C2CCCCCCC2)n3ccccc13
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.41 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.997
- 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 · 24805433