Molecule card · MolClass #14545

3573911

3573911: 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: 14545
InChIKey: MWEYCONHWLJBFH-UHFFFAOYSA-N
Canonical SMILES: COc1ccc2cc(ccc2(c1))C4=C5C=CC(=N)C=C5(Oc3cc(ccc34)N(C)C)
Standard InChI: InChI=1S/C26H22N2O2/c1-28(2)20-8-11-23-25(15-20)30-24-14-19(27)7-10-22(24)26(23)18-5-4-17-13-21(29-3)9-6-16(17)12-18/h4-15,27H,1-3H3
Stored Murcko scaffold: O1c2ccccc2C(c3ccc4ccccc4c3)=c5ccccc15

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.

3574143#14581
3574151#14583
3574301#14602

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 45.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 394.466 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.726; 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 · 3573911