Molecule card · MolClass #15610

1524576

1524576: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 15610
InChIKey: JTOHYMPWRPPHMO-UHFFFAOYSA-N
Canonical SMILES: CC2(C)(CCCC1(C)(C2(CCC(C)(O)C1(C(=O)NN))))
Standard InChI: InChI=1S/C15H28N2O2/c1-13(2)7-5-8-14(3)10(13)6-9-15(4,19)11(14)12(18)17-16/h10-11,19H,5-9,16H2,1-4H3,(H,17,18)
Stored Murcko scaffold: C1CCC2CCCCC2C1

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.

29350-73-0#2409
NOCAS_M349#4878
16423-19-1#5134
16423-19-1#7496
26657973#26865
24824011#27111
CC(=O)C=CC1C(C)(O)CCC2C(C)(C)CCCC21C#155674
CC(C=C)=CCC1C(C)(O)CCC2C(C)(C)CCCC21C#156320

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 75.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 268.396 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.982; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1524576