Molecule card · MolClass #17828

2128985

2128985: 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: 17828
InChIKey: LIDWURPOVYGELI-MCIONIFRSA-N
Canonical SMILES: OCCNC(=O)C=1CC(O)C2OC(OC2(C=1))(C3CC3)C4CC4
Standard InChI: InChI=1S/C16H23NO5/c18-6-5-17-15(20)9-7-12(19)14-13(8-9)21-16(22-14,10-1-2-10)11-3-4-11/h8,10-14,18-19H,1-7H2,(H,17,20)/t12-,13-,14+/m1/s1
Stored Murcko scaffold: O1C2C=CCCC2OC1(C3CC3)C4CC4

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 309.358 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.399; 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 · 2128985