Molecule card · MolClass #14550

3573931

3573931: 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: 14550
InChIKey: GKQRVZXTOAHERW-UHFFFAOYSA-N
Canonical SMILES: CN(C)c3ccc4C(c1ccc(cc1)SC)=C2C=CC(=N)C=C2N(C)c4(c3)
Standard InChI: InChI=1S/C23H23N3S/c1-25(2)17-8-12-20-22(14-17)26(3)21-13-16(24)7-11-19(21)23(20)15-5-9-18(27-4)10-6-15/h5-14,24H,1-4H3
Stored Murcko scaffold: c1ccc(cc1)C=2c3ccccc3Nc4ccccc42

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.

3574094#14576
3574172#14588
3574176#14589
3574253#14601
3574333#14610
3574337#14611
3574474#14631

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 55.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 373.516 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.701; 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 · 3573931