Molecule card · MolClass #18472

3042482

3042482: 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: 18472
InChIKey: GKEMLOCQUZULFK-UHFFFAOYSA-N
Canonical SMILES: COc4ccc(Cc1nnc(o1)C(=O)N2CCN(CC2)c3ccccc3(OC))cc4(OC)
Standard InChI: InChI=1S/C23H26N4O5/c1-29-18-7-5-4-6-17(18)26-10-12-27(13-11-26)23(28)22-25-24-21(32-22)15-16-8-9-19(30-2)20(14-16)31-3/h4-9,14H,10-13,15H2,1-3H3
Stored Murcko scaffold: n1nc(oc1[CH]N2CCN(c3ccccc3)CC2)Cc4ccccc4

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 438.477 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.05; 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 · 3042482