Molecule card · MolClass #34544
26666180
26666180: 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
- 26666180Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34544
- InChIKey
- Not recorded
- Canonical SMILES
- COc1ccc2[nH]c3c(C)c4ccncc4(c(C)c3(c2(c1)))
- Standard InChI
- null
- Stored Murcko scaffold
- n1ccc2cc3[nH]c4ccccc4c3cc2c1
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.
- LOPAC 00889#477
- Ellipticine#1399
- Ellipticine#2354
- 519-23-3#4607
- 54779-53-2#5468
- 55676-18-1#6127
- 519-23-3#7591
- 54779-53-2#8035
- 3213#9722
- 855686#35491
- 855686#52437
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 37.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.333 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.123
- 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 · 26666180