Molecule card · MolClass #32455
860664
860664: 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
- 860664Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32455
- InChIKey
- IIHUXIKBCJEBCM-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc(c1ccccc1)n3nc(nc3([nH]2))N4C(=O)C5CC=CCC5(C4(=O))
- Standard InChI
- InChI=1S/C20H17N5O2/c1-12-11-16(13-7-3-2-4-8-13)25-19(21-12)22-20(23-25)24-17(26)14-9-5-6-10-15(14)18(24)27/h2-8,11,14-15H,9-10H2,1H3
- Stored Murcko scaffold
- n1c(nn2c1NC=CC2c3ccccc3)N4[CH]C5CC=CCC5[CH]4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.398 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.575
- 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 · 860664