Molecule card · MolClass #14568

3574057

3574057: 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: 14568
InChIKey: YRMWFRXWGKMMQU-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)C=3c4ccc(N)cc4(OC2=CC(=N)C=CC2=3)
Standard InChI: InChI=1S/C20H16N2O2/c1-23-15-6-2-12(3-7-15)20-16-8-4-13(21)10-18(16)24-19-11-14(22)5-9-17(19)20/h2-11,21H,22H2,1H3
Stored Murcko scaffold: O1c2ccccc2C(c3ccccc3)=c4ccccc14

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.

989-38-8#6191
13558-31-1#7788
54854-14-7#8184
3520-42-1#8423
3573895#14542
3573899#14543
3573903#14544
3573984#14553
3573988#14554
3573992#14555
3573996#14556
3574061#14569
3574065#14570
3574073#14572
3574077#14573
3574156#14584
3574160#14585
3574225#14594
3574229#14595
3574233#14596

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 316.354 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.434; 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 · 3574057