Molecule card · MolClass #5883

24602-86-6

24602-86-6: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: HMDB01334Metabolite Likeness · compound_name
MolClass ID: 5883
InChIKey: YTOPFCCWCSOHFV-UHFFFAOYSA-N
Canonical SMILES: CCCCCCCCCCCCCN1CC(C)OC(C)C1
Standard InChI: InChI=1S/C19H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-16-18(2)21-19(3)17-20/h18-19H,4-17H2,1-3H3
Stored Murcko scaffold: O1CCNCC1

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.

Moroxidine hydrochloride#1564
59-89-2#2441
67587-52-4#3056
109-02-4#3147
597-25-1#4249
100-74-3#4818
1456-28-6#4938
NOCAS_M285#5946
110-91-8#6543
2069299#17686
17407935#29424
7976933#31581
87346044#32958
7975522#37063
856910#43805
24809103#44469
864137#46373
Cl.NC(=N)NC(=N)N1CCOCC1#155302

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: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 12.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 297.52 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.054; 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.

Toxicity Benchmark
Dataset #5 · 24602-86-6
Metabolite Likeness
Dataset #15 · HMDB01334