Molecule card · MolClass #13808

3012186

3012186: 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: 13808
InChIKey: XKNIKOXLOGRLET-KFQMQZOKSA-N
Canonical SMILES: CC(C)(C)N2C(=O)C3CC=C1C(=O)C4OC4(C(O)C1C3(C2(=O)))
Standard InChI: InChI=1S/C16H19NO5/c1-16(2,3)17-14(20)7-5-4-6-8(9(7)15(17)21)11(19)13-12(22-13)10(6)18/h4,7-9,11-13,19H,5H2,1-3H3/t7-,8+,9-,11+,12-,13+/m1/s1
Stored Murcko scaffold: [N]1[CH]C2CC=C3[CH]C4OC4CC3C2[CH]1

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 305.326 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.18; 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 · 3012186