Molecule card · MolClass #31995
14742684
14742684: 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
- 14742684Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31995
- InChIKey
- WMCXCURHEDCCDH-UHFFFAOYSA-N
- Canonical SMILES
- CN3C(=O)C=1Oc4ccccc4(C(=O)C=1C3(c2cccnc2))
- Standard InChI
- InChI=1S/C17H12N2O3/c1-19-14(10-5-4-8-18-9-10)13-15(20)11-6-2-3-7-12(11)22-16(13)17(19)21/h2-9,14H,1H3
- Stored Murcko scaffold
- n1cccc(c1)C2[N][CH]C=3Oc4ccccc4[CH]C32
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.
- 7970693#46694
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 292.289 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.205
- 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 · 14742684