Structure of molecule 16926

Molecule card · MolClass #16926

1536157

1536157: 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
16926
InChIKey
WDLWFOOONLQNPM-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(C)c(c1)NC(=O)C4C(=O)NC2(C)(CC4(c3ccccc3(O2)))
Standard InChI
InChI=1S/C21H22N2O3/c1-12-8-9-13(2)16(10-12)22-19(24)18-15-11-21(3,23-20(18)25)26-17-7-5-4-6-14(15)17/h4-10,15,18H,11H2,1-3H3,(H,22,24)(H,23,25)
Stored Murcko scaffold
O1c2ccccc2C3CC1N[CH]C3[CH]Nc4ccccc4

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
67.43 Ų
CDK 2.12 · 2026-08-19
Molecular weight
350.412 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.542
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 · 1536157