Molecule card · MolClass #34726
24781813
24781813: 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
- 24781813Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34726
- InChIKey
- DMPODYBZWGHIMQ-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c3nc1ccccc1c(Nc2ccccc2(C))n3
- Standard InChI
- InChI=1S/C18H17N3O2/c1-3-23-18(22)17-20-15-11-7-5-9-13(15)16(21-17)19-14-10-6-4-8-12(14)2/h4-11H,3H2,1-2H3,(H,19,20,21)
- Stored Murcko scaffold
- n1cnc(Nc2ccccc2)c3ccccc13
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.
- LOPAC 01247#1045
- 676#15239
- 1335943#15604
- 1385678#16384
- ZINC11756937#23432
- 17415301#50913
- 17416180#50914
- Erlotinib#81577
- Clc1ccc(Nc2ncnc3ccccc23)cc1#151140
- CC(=O)c1cccc(Nc2ncnc3ccccc23)c1#151141
- FC(F)(F)c1cccc(Nc2ncnc3ccc(Br)cc23)c1#151225
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.347 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.698
- 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 · 24781813