Molecule card · MolClass #16786

1980740

1980740: 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: 16786
InChIKey: WUKDIDPVRVJYDY-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)C3C=5C(=O)CCCC=5(N=C2c4ccccc4(C(=O)C23))
Standard InChI: InChI=1S/C23H19NO2/c1-13-9-11-14(12-10-13)19-20-17(7-4-8-18(20)25)24-22-15-5-2-3-6-16(15)23(26)21(19)22/h2-3,5-6,9-12,19,21H,4,7-8H2,1H3
Stored Murcko scaffold: N=1C2=C([CH]CCC2)C(c3ccccc3)C4[CH]c5ccccc5C14

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.

.#2364
17403482#31798
17411585#46921

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 46.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 341.403 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.461; 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 · 1980740