Molecule card · MolClass #34304
49718264
49718264: 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
- 49718264Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34304
- InChIKey
- RMDFEHAKFSQCOX-XMTFNYHQSA-N
- Canonical SMILES
- Cc1ccc(cc1)C5C2C(=O)N(C)C(=O)C2C4C(=O)Nc3ccccc3C(=O)N45
- Standard InChI
- InChI=1S/C22H19N3O4/c1-11-7-9-12(10-8-11)17-15-16(22(29)24(2)21(15)28)18-19(26)23-14-6-4-3-5-13(14)20(27)25(17)18/h3-10,15-18H,1-2H3,(H,23,26)/t15-,16+,17-,18-/m1/s1
- Stored Murcko scaffold
- [N]1[CH]C2C3[CH]Nc4ccccc4[CH]N3C(c5ccccc5)C2[CH]1
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
- 7
- 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
- 86.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 389.405 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.13
- 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 · 49718264