Molecule card · MolClass #32863
24800512
24800512: 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
- 24800512Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32863
- InChIKey
- HCJBELHDPXVWFH-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(OC)c(c1)c4nc(CN3CCCCC3(c2cccnc2))c(C)o4
- Standard InChI
- InChI=1S/C23H27N3O3/c1-16-20(15-26-12-5-4-8-21(26)17-7-6-11-24-14-17)25-23(29-16)19-13-18(27-2)9-10-22(19)28-3/h6-7,9-11,13-14,21H,4-5,8,12,15H2,1-3H3
- Stored Murcko scaffold
- n1cccc(c1)C2N(Cc3nc(oc3)-c4ccccc4)CCCC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 393.48 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.371
- 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 · 24800512