Molecule card · MolClass #26998
862347
862347: 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
- 862347Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26998
- InChIKey
- SSFGXJUQSGGKBG-UHFFFAOYSA-N
- Canonical SMILES
- CCC3(C)(Cc1ccccc1C=2N=C4CCCCCN4(C(=O)C=23))
- Standard InChI
- InChI=1S/C20H24N2O/c1-3-20(2)13-14-9-6-7-10-15(14)18-17(20)19(23)22-12-8-4-5-11-16(22)21-18/h6-7,9-10H,3-5,8,11-13H2,1-2H3
- Stored Murcko scaffold
- N=1C=2c3ccccc3CCC2[CH]N4C1CCCCC4
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.418 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.919
- 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 · 862347