Structure of molecule 8673

Molecule card · MolClass #8673

115-53-7

115-53-7: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID
8673
InChIKey
INYYVPJSBIVGPH-QHRIQVFBSA-N
Canonical SMILES
COc4ccc3CC1C2C=C(OC)C(=O)CC2(CCN1(C))c3c4(O)
Standard InChI
InChI=1S/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3/t12-,13+,19-/m1/s1
Stored Murcko scaffold
c1ccc2c(c1)CC3NCCC24C[CH]C=CC34

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
4
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
59 Ų
CDK 2.12 · 2026-08-19
Molecular weight
329.391 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.988
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.

  • Ames Categorization

    Dataset #6 · 115-53-7

  • Auto-fluorescence Prediction

    Dataset #13 · 2141064