Molecule card · MolClass #32074
49671462
49671462: 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
- 49671462Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32074
- InChIKey
- IAKXLMFNPZKCAN-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c3c(C)c1c(O)ncnc1n3(c2ccccc2)
- Standard InChI
- InChI=1S/C16H15N3O3/c1-3-22-16(21)13-10(2)12-14(17-9-18-15(12)20)19(13)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3,(H,17,18,20)
- Stored Murcko scaffold
- n1cnc2c(c1)ccn2-c3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 297.309 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.355
- 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 · 49671462