Molecule card · MolClass #14567

3574047

3574047: 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: 14567
InChIKey: PZHNOMNOXAPLJK-UHFFFAOYSA-N
Canonical SMILES: COC1CCC(CC1)C2CNC(O2)C4CNC3CCCCC34
Standard InChI: InChI=1S/C18H32N2O2/c1-21-13-8-6-12(7-9-13)17-11-20-18(22-17)15-10-19-16-5-3-2-4-14(15)16/h12-20H,2-11H2,1H3
Stored Murcko scaffold: O1C(NCC1C2CCCCC2)C3CNC4CCCCC43

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 42.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 308.46 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.274; 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 · 3574047