Molecule card · MolClass #25960
26665425
26665425: 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
- 26665425Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25960
- InChIKey
- ABSQHHIGECLLBT-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(C)c1n2nnnc2C(C)(C)N3CCN(CC3)N=O
- Standard InChI
- InChI=1S/C16H23N7O/c1-12-6-5-7-13(2)14(12)23-15(17-18-19-23)16(3,4)21-8-10-22(20-24)11-9-21/h5-7H,8-11H2,1-4H3
- Stored Murcko scaffold
- n1nc(n(n1)-c2ccccc2)CN3CCNCC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.401 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.159
- 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 · 26665425