Molecule card · MolClass #17557

3123629

3123629: 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: 17557
InChIKey: UCQXDUFXZJMYEG-UHFFFAOYSA-N
Canonical SMILES: CC1Cn3c(cc2c(ccc(O1)c23)Cl)C(=O)N4CCc5ccccc5(C4)
Standard InChI: InChI=1S/C21H19ClN2O2/c1-13-11-24-18(10-16-17(22)6-7-19(26-13)20(16)24)21(25)23-9-8-14-4-2-3-5-15(14)12-23/h2-7,10,13H,8-9,11-12H2,1H3
Stored Murcko scaffold: O1c2cccc3cc([CH]N4Cc5ccccc5CC4)n(c23)CC1

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 34.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 366.841 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.874; 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 · 3123629