Molecule card · MolClass #14979

2060046

2060046: 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: 14979
InChIKey: GTDIWCITYRGAKM-OBRHJWQCSA-N
Canonical SMILES: CC4C(=O)OC1C4(CCC2(C)(C=CC(=O)C3(C)(OC123)))
Standard InChI: InChI=1S/C15H18O4/c1-8-9-4-6-13(2)7-5-10(16)14(3)15(13,19-14)11(9)18-12(8)17/h5,7-9,11H,4,6H2,1-3H3/t8-,9-,11-,13-,14+,15-/m0/s1
Stored Murcko scaffold: O1[CH]CC2CCC3C=C[CH]C4OC43C12

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.

CC1C(=O)OC2C1CCC1(C)C=CC(=O)C3(C)OC213#155632

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 262.302 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.713; 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 · 2060046