Molecule card · MolClass #31552
22414863
22414863: 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
- 22414863Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31552
- InChIKey
- HDWOHNGEACXLBZ-UHFFFAOYSA-N
- Canonical SMILES
- C#CCCCC2=Nc1ccccc1C(=O)N2(N)
- Standard InChI
- InChI=1S/C13H13N3O/c1-2-3-4-9-12-15-11-8-6-5-7-10(11)13(17)16(12)14/h1,5-8H,3-4,9,14H2
- Stored Murcko scaffold
- n1cnc2ccccc2c1
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.
View all molecules with this 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
- 58.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 227.262 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.083
- 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 · 22414863