Structure of molecule 15608

Molecule card · MolClass #15608

1297807

1297807: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID
15608
InChIKey
AVTHDTNSRLXBOV-UHFFFAOYSA-N
Canonical SMILES
C[N+]13(CCCC2CN4C(=O)CCCC4(C(CCC1)C23))
Standard InChI
InChI=1S/C16H27N2O/c1-18-9-3-5-12-11-17-14(7-2-8-15(17)19)13(16(12)18)6-4-10-18/h12-14,16H,2-11H2,1H3/q+1
Stored Murcko scaffold
[CH]1N2CC3CCC[NH+]4CCCC(C2CCC1)C34

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
0
CDK 2.12 · 2026-08-19
Topological polar surface area
20.31 Ų
CDK 2.12 · 2026-08-19
Molecular weight
263.399 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.19
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 · 1297807