Molecule card · MolClass #17697

1989947

1989947: 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: 17697
InChIKey: VOHIPQIIQOAFDF-QKYXUNIQSA-N
Canonical SMILES: C=CC2=CCC1C(=O)C=C(C)C(=O)C1(C)C2c3ccc(O)cc3Cl
Standard InChI: InChI=1S/C20H19ClO3/c1-4-12-5-8-15-17(23)9-11(2)19(24)20(15,3)18(12)14-7-6-13(22)10-16(14)21/h4-7,9-10,15,18,22H,1,8H2,2-3H3/t15-,18+,20+/m0/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
1990058#18247

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: 342.817 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.994; 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 · 1989947