Molecule card · MolClass #15353
1987403
1987403: 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
- 15353
- InChIKey
- QPYNXNKRWNDZLH-UHFFFAOYSA-N
- Canonical SMILES
- CC1CC(C)CN(C1)Cc3nc2c(C(=O)N(C)C(=O)N2(C))n3(CCCO)
- Standard InChI
- InChI=1S/C18H29N5O3/c1-12-8-13(2)10-22(9-12)11-14-19-16-15(23(14)6-5-7-24)17(25)21(4)18(26)20(16)3/h12-13,24H,5-11H2,1-4H3
- Stored Murcko scaffold
- n1c2N[CH]N[CH]c2[nH]c1CN3CCCCC3
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
- 6
- 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
- 75.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.455 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.805
- 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 · 1987403