Molecule card · MolClass #13212
1918614
1918614: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 13212
- InChIKey
- APJZDJWOACOAQD-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cc(C)c4NC2C(CCN2(Cc1ccccc1))C(N)c4(c3)
- Standard InChI
- InChI=1S/C20H21N3/c1-13-10-14(2)19-17(11-13)18(21)16-8-9-23(20(16)22-19)12-15-6-4-3-5-7-15/h3-7,10-11H,8-9,12H2,1-2H3,(H2,21,22)
- Stored Murcko scaffold
- n1c2ccccc2cc3c1N(Cc4ccccc4)CC3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 42.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.402 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.69
- 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.
Xenopus Actin Polymerization
Dataset #12 · 1918614
Auto-fluorescence Prediction
Dataset #13 · 1918614