Molecule card · MolClass #17018

1327244

1327244: 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: 17018
InChIKey: SELFMZFUAAIBEZ-UHFFFAOYSA-N
Canonical SMILES: C=CCc3ccccc3(OCC(O)Cn2c(C)nc1ccccc12)
Standard InChI: InChI=1S/C20H22N2O2/c1-3-8-16-9-4-7-12-20(16)24-14-17(23)13-22-15(2)21-18-10-5-6-11-19(18)22/h3-7,9-12,17,23H,1,8,13-14H2,2H3
Stored Murcko scaffold: n1cn(c2ccccc12)CCCOc3ccccc3

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.

17414902#50860
7974890#51976

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 47.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 322.402 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.224; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1327244