Molecule card · MolClass #27125
24803172
24803172: 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
- 24803172Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27125
- InChIKey
- XEGSMMVSGHNCAT-UHFFFAOYSA-N
- Canonical SMILES
- Cc4ccc2c(C=Cn3cc1c(C(=O)N(C)C(=O)N1(C))c23)c4
- Standard InChI
- InChI=1S/C17H15N3O2/c1-10-4-5-12-11(8-10)6-7-20-9-13-14(15(12)20)16(21)19(3)17(22)18(13)2/h4-9H,1-3H3
- Stored Murcko scaffold
- n1cnc2cn3C=Cc4ccccc4-c3c2c1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.321 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.778
- 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 · 24803172