Molecule card · MolClass #29384
3714101
3714101: 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
- 3714101Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29384
- InChIKey
- VOKIKTVSIRYUOM-CAOOACKPSA-N
- Canonical SMILES
- O=C3Oc1ccccc1C(O)=C3(C=Nc2ncccn2)
- Standard InChI
- InChI=1S/C14H9N3O3/c18-12-9-4-1-2-5-11(9)20-13(19)10(12)8-17-14-15-6-3-7-16-14/h1-8,18H/b17-8+
- Stored Murcko scaffold
- n1cccnc1N=CC=2[CH]Oc3ccccc3C2
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 267.24 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.4
- 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 · 3714101