Molecule card · MolClass #28030
17513840
17513840: 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
- 17513840Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28030
- InChIKey
- UFEGEACSNDFNCL-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Nc1ccc(cc1)N5CCc4c(C)c(C#N)c3nc2ccccc2n3c45
- Standard InChI
- InChI=1S/C23H19N5O/c1-14-18-11-12-27(17-9-7-16(8-10-17)25-15(2)29)23(18)28-21-6-4-3-5-20(21)26-22(28)19(14)13-24/h3-10H,11-12H2,1-2H3,(H,25,29)
- Stored Murcko scaffold
- n1c2ccccc2n3c1ccc4c3N(c5ccccc5)CC4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 381.431 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.171
- 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 · 17513840