Molecule card · MolClass #17785

1220225

1220225: 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: 17785
InChIKey: QGZZKBUJOAYAGB-UHFFFAOYSA-N
Canonical SMILES: CC1(C)(CC(=O)C5=C(C1)Nc2ccccc2N(C(=O)Cc3ccccc3)C5(c4cccc(O)c4))
Standard InChI: InChI=1S/C29H28N2O3/c1-29(2)17-23-27(25(33)18-29)28(20-11-8-12-21(32)16-20)31(24-14-7-6-13-22(24)30-23)26(34)15-19-9-4-3-5-10-19/h3-14,16,28,30,32H,15,17-18H2,1-2H3
Stored Murcko scaffold: c1ccc(cc1)C[CH]N2c3ccccc3NC4=C([CH]CCC4)C2c5ccccc5

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 452.545 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.132; 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 · 1220225