Molecule card · MolClass #17819

1373454

1373454: 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: 17819
InChIKey: OSMQHNUQCQAYSP-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(OC(C)C(=O)O)c3c(c1)OC(=O)C2CCCCC23
Standard InChI: InChI=1S/C17H18O5/c1-9-7-13(21-10(2)16(18)19)15-11-5-3-4-6-12(11)17(20)22-14(15)8-9/h7-8,10H,3-6H2,1-2H3,(H,18,19)
Stored Murcko scaffold: O1[CH]C2=C(c3ccccc13)CCCC2

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.

1585206#10496
4986-1589#24730
4264388#37630
CCCCCCc1cc(O)c2C3CC(C)CCC=3C(=O)Oc2c1#150902

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 302.322 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.5; 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 · 1373454