Molecule card · MolClass #14596

3574233

3574233: 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: 14596
InChIKey: XADXRQYOSQVIKF-UHFFFAOYSA-N
Canonical SMILES: CN(C)c1ccc4c(c1)OC2=CC(=N)C=CC2=C4(c3ccc(cc3)SC)
Standard InChI: InChI=1S/C22H20N2OS/c1-24(2)16-7-11-19-21(13-16)25-20-12-15(23)6-10-18(20)22(19)14-4-8-17(26-3)9-5-14/h4-13,23H,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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 61.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 360.474 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.287; 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 · 3574233