Molecule card · MolClass #15804

1696315

1696315: 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: 15804
InChIKey: UXRSCUXNIGBVAM-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1Cl)n3cnc2cc(ccc23)C(=O)NCC4CCCO4
Standard InChI: InChI=1S/C20H20ClN3O2/c1-13-4-6-15(10-17(13)21)24-12-23-18-9-14(5-7-19(18)24)20(25)22-11-16-3-2-8-26-16/h4-7,9-10,12,16H,2-3,8,11H2,1H3,(H,22,25)
Stored Murcko scaffold: n1cn(-c2ccccc2)c3ccc([CH]NCC4OCCC4)cc13

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 56.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 369.845 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.8; 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 · 1696315