Molecule card · MolClass #18247

1990058

1990058: 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: 18247
InChIKey: QPOMFKUFYDZNHG-YFXJRYMSSA-N
Canonical SMILES: C=CC1=CCC3(C)(C(=O)C(C)=C(C)C(=O)C3(C)(C1c2cccc(C)c2(O)))
Standard InChI: InChI=1S/C23H26O3/c1-7-16-11-12-22(5)20(25)14(3)15(4)21(26)23(22,6)18(16)17-10-8-9-13(2)19(17)24/h7-11,18,24H,1,12H2,2-6H3/t18-,22+,23-/m1/s1
Stored Murcko scaffold: c1ccc(cc1)C2C=CCC3[CH]C=C[CH]C23

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.

2018813#16707
2018775#17577
1989947#17697

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 54.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 350.452 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.713; 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 · 1990058