Molecule card · MolClass #17693

1224438

1224438: 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: 17693
InChIKey: VTEDLROZINLSSU-UHFFFAOYSA-N
Canonical SMILES: CC(C)COC(=O)C(C)Oc1ccc3c(c1)OC(=O)C2CCCC23
Standard InChI: InChI=1S/C19H22O5/c1-11(2)10-22-18(20)12(3)23-13-7-8-15-14-5-4-6-16(14)19(21)24-17(15)9-13/h7-9,11-12H,4-6,10H2,1-3H3
Stored Murcko scaffold: O1[CH]C2=C(c3ccccc13)CCC2

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 52.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 330.376 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.16; 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 · 1224438