Molecule card · MolClass #29579
49648400
49648400: 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
- 49648400Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29579
- InChIKey
- MSZXXWGOLAAZEQ-UHFFFAOYSA-N
- Canonical SMILES
- COc4cc3nc(C1CCCCC1)c2CCCc2c3c(c4)OC
- Standard InChI
- InChI=1S/C20H25NO2/c1-22-14-11-17-19(18(12-14)23-2)15-9-6-10-16(15)20(21-17)13-7-4-3-5-8-13/h11-13H,3-10H2,1-2H3
- Stored Murcko scaffold
- n1c2ccccc2c3c(c1C4CCCCC4)CCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 31.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.419 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.865
- 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 · 49648400