Molecule card · MolClass #23701

ZINC00366982

ZINC00366982: 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

Imported compound names: ZINC00366982Metabolite Likeness · compound_name
MolClass ID: 23701
InChIKey: LTSLFNBPLYFMAG-PNZORISLSA-O
Canonical SMILES: ON=C1CCC2C[N+](CC2(C1))C3CCCCC3
Standard InChI: InChI=1S/C14H24N2O/c17-15-13-7-6-11-9-16(10-12(11)8-13)14-4-2-1-3-5-14/h11-12,14,17H,1-10H2/p+1/b15-13-/t11-,12+/m1/s1
Stored Murcko scaffold: [CH]1CCC2C[NH+](CC2C1)C3CCCCC3

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: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 37.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 237.362 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.012; 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.

Metabolite Likeness
Dataset #15 · ZINC00366982