Molecule card · MolClass #27754
26661952
26661952: 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
- 26661952Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27754
- InChIKey
- VFMVDWUMTCHNKD-UHFFFAOYSA-N
- Canonical SMILES
- OC3(Cc1cccc[n+]1C3(c2ccccc2))(c4ccccc4)
- Standard InChI
- InChI=1S/C20H18NO/c22-20(17-11-5-2-6-12-17)15-18-13-7-8-14-21(18)19(20)16-9-3-1-4-10-16/h1-14,19,22H,15H2/q+1
- Stored Murcko scaffold
- c1ccc(cc1)C2[n+]3ccccc3CC2c4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 24.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.364 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.457
- 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 · 26661952