Molecule card · MolClass #34490
47194273
47194273: 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
- 47194273Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34490
- InChIKey
- RFIVTCCOIOUDON-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)CCN1C(=O)c3cccc2c(N)ccc(C1(=O))c23
- Standard InChI
- InChI=1S/C17H18N2O2/c1-10(2)8-9-19-16(20)12-5-3-4-11-14(18)7-6-13(15(11)12)17(19)21/h3-7,10H,8-9,18H2,1-2H3
- Stored Murcko scaffold
- n1cc2cccc3cccc(c1)c23
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 282.338 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.441
- 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 · 47194273