Molecule card · MolClass #32307
24807988
24807988: 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
- 24807988Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32307
- InChIKey
- YCHRTVVATAVLJX-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C(=O)n3c(N)nc2ccccc23
- Standard InChI
- InChI=1S/C15H13N3O/c1-10-6-8-11(9-7-10)14(19)18-13-5-3-2-4-12(13)17-15(18)16/h2-9H,1H3,(H2,16,17)
- Stored Murcko scaffold
- n1cn([CH]c2ccccc2)c3ccccc13
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 60.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 251.284 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.946
- 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 · 24807988