Molecule card · MolClass #34433
49642117
49642117: 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
- 49642117Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34433
- InChIKey
- KTVIGOVTFNKTKI-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)Cn3c4ccccc4(nc3(N1CCN(CC1)S(=O)(=O)c2ccc(cc2)NC(C)=O))
- Standard InChI
- InChI=1S/C23H29N5O3S/c1-17(2)16-28-22-7-5-4-6-21(22)25-23(28)26-12-14-27(15-13-26)32(30,31)20-10-8-19(9-11-20)24-18(3)29/h4-11,17H,12-16H2,1-3H3,(H,24,29)
- Stored Murcko scaffold
- n1c2ccccc2[nH]c1N3CCN(Sc4ccccc4)CC3
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 455.575 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.464
- 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 · 49642117