Molecule card · MolClass #28411
24819358
24819358: 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
- 24819358Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28411
- InChIKey
- XTJHGDADCYOMCR-XSFVSMFZSA-N
- Canonical SMILES
- Cc1ccn3c(c1)nc(C)c3(C(C)=NOC(=O)c2ccccc2)
- Standard InChI
- InChI=1S/C18H17N3O2/c1-12-9-10-21-16(11-12)19-13(2)17(21)14(3)20-23-18(22)15-7-5-4-6-8-15/h4-11H,1-3H3/b20-14+
- Stored Murcko scaffold
- N(O[CH]c1ccccc1)=Cc2cnc3ccccn32
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.347 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.987
- 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 · 24819358