Molecule card · MolClass #26624
26661223
26661223: 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
- 26661223Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26624
- InChIKey
- VGLKWFIRMLZXIE-UHFFFAOYSA-N
- Canonical SMILES
- O=C(C2=NNCC2(c1ccccc1))C4OC4(c3ccccc3)
- Standard InChI
- InChI=1S/C18H16N2O2/c21-16(18-17(22-18)13-9-5-2-6-10-13)15-14(11-19-20-15)12-7-3-1-4-8-12/h1-10,14,17-19H,11H2
- Stored Murcko scaffold
- N=1NCC(C1[CH]C2OC2c3ccccc3)c4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 292.333 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.449
- 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 · 26661223