Molecule card · MolClass #18360

2068942

2068942: 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: 18360
InChIKey: ODPHLNXTZXLPQZ-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc4c(c1)c(C)c(C)n4(CC(O)Cn3nnc2ccccc23)
Standard InChI: InChI=1S/C20H22N4O/c1-13-8-9-19-17(10-13)14(2)15(3)23(19)11-16(25)12-24-20-7-5-4-6-18(20)21-22-24/h4-10,16,25H,11-12H2,1-3H3
Stored Murcko scaffold: n1nn(c2ccccc12)CCCn3ccc4ccccc43

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 334.416 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.264; 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 · 2068942