Molecule card · MolClass #30284
17508490
17508490: 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
- 17508490Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30284
- InChIKey
- DIEQQSAVXVSCBQ-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)c1ccc(cc1)Nc4c5CCCc5(c(C#N)c3nc2ccccc2n34)
- Standard InChI
- InChI=1S/C23H18N4O/c1-14(28)15-9-11-16(12-10-15)25-22-18-6-4-5-17(18)19(13-24)23-26-20-7-2-3-8-21(20)27(22)23/h2-3,7-12,25H,4-6H2,1H3
- Stored Murcko scaffold
- n1c2ccccc2n3c1cc4c(c3Nc5ccccc5)CCC4
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.
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
- 70.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.416 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.51
- 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 · 17508490