Molecule card · MolClass #34678
24800532
24800532: 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
- 24800532Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34678
- InChIKey
- MFGGANWOTSXZQA-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(c(C)c1)C(=O)C2CCCN(C2)Cc3cccn3c4ccccn4
- Standard InChI
- InChI=1S/C24H27N3O2/c1-18-15-21(29-2)10-11-22(18)24(28)19-7-5-13-26(16-19)17-20-8-6-14-27(20)23-9-3-4-12-25-23/h3-4,6,8-12,14-15,19H,5,7,13,16-17H2,1-2H3
- Stored Murcko scaffold
- n1ccccc1-n2cccc2CN3CCCC([CH]c4ccccc4)C3
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
- 47.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 389.491 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.173
- 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 · 24800532