Molecule card · MolClass #14604

3574309

3574309: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 14604
InChIKey: KKTRSZFIKZPLGV-UHFFFAOYSA-N
Canonical SMILES: COc1c(C)cc(cc1(C))C=3c4ccc(N)cc4(OC2=CC(=N)C=CC2=3)
Standard InChI: InChI=1S/C22H20N2O2/c1-12-8-14(9-13(2)22(12)25-3)21-17-6-4-15(23)10-19(17)26-20-11-16(24)5-7-18(20)21/h4-11,23H,24H2,1-3H3
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
3574057#14568
3574061#14569
3574065#14570
3574073#14572
3574077#14573
3574156#14584
3574160#14585
3574225#14594
3574229#14595

View all molecules with this scaffold →

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: 344.407 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.886; 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 · 3574309