Molecule card · MolClass #16700
2062386
2062386: 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
- 16700
- InChIKey
- HUBSBOVHUAFYGD-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)n3nc(C)c(C2=CCCCC2)c3(N)
- Standard InChI
- InChI=1S/C17H21N3/c1-12-8-10-15(11-9-12)20-17(18)16(13(2)19-20)14-6-4-3-5-7-14/h6,8-11H,3-5,7,18H2,1-2H3
- Stored Murcko scaffold
- n1cc(cn1-c2ccccc2)C3=CCCCC3
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
- 1
- 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
- 43.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 267.369 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.599
- 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 · 2062386