Molecule card · MolClass #14706
3021484
3021484: 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
- MolClass ID
- 14706
- InChIKey
- HNRFKBASTAGVMJ-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CC(=O)C=C(C1)NCCCn2ccnc2)
- Standard InChI
- InChI=1S/C14H21N3O/c1-14(2)9-12(8-13(18)10-14)16-4-3-6-17-7-5-15-11-17/h5,7-8,11,16H,3-4,6,9-10H2,1-2H3
- Stored Murcko scaffold
- n1ccn(c1)CCCNC2=C[CH]CCC2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 247.337 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.666
- 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.
Auto-fluorescence Prediction
Dataset #13 · 3021484