Molecule card · MolClass #17604

1552645

1552645: 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: 17604
InChIKey: HELIMKIEVZVBAQ-UHFFFAOYSA-N
Canonical SMILES: COc3cccc4C1CC(=NN1C2(CCC(C)CC2)Oc34)c5ccco5
Standard InChI: InChI=1S/C21H24N2O3/c1-14-8-10-21(11-9-14)23-17(13-16(22-23)18-7-4-12-25-18)15-5-3-6-19(24-2)20(15)26-21/h3-7,12,14,17H,8-11,13H2,1-2H3
Stored Murcko scaffold: N1=C(c2occc2)CC3c4ccccc4OC5(N13)CCCCC5

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: 47.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 352.428 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.096; 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 · 1552645