Molecule card · MolClass #15433

1535695

1535695: 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: 15433
InChIKey: NLSBQFZNAUKXDV-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(C)n1c5ccsc5(c3cc4nccc(CCc2ccccc2)n4(n3))
Standard InChI: InChI=1S/C24H22N4S/c1-17-8-9-18(2)27(17)22-13-15-29-24(22)21-16-23-25-14-12-20(28(23)26-21)11-10-19-6-4-3-5-7-19/h3-9,12-16H,10-11H2,1-2H3
Stored Murcko scaffold: n1ccc(n2nc(cc12)-c3sccc3-n4cccc4)CCc5ccccc5

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 398.525 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.096; 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 · 1535695