Molecule card · MolClass #16255

1968275

1968275: 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: 16255
InChIKey: KZJSSLQGWBEDIN-UHFFFAOYSA-N
Canonical SMILES: CCC4Nc1ccccc1C5C(=O)N(NC(=O)c3c(C)nc(n2cccc2)s3)C(=O)C45
Standard InChI: InChI=1S/C22H17N5O3S/c1-3-14-17-16(13-8-4-5-9-15(13)24-14)20(29)27(21(17)30)25-19(28)18-12(2)23-22(31-18)26-10-6-7-11-26/h4-11H,3H2,1-2H3,(H,25,28)
Stored Murcko scaffold: n1cc(sc1-n2cccc2)[CH]Nn3cc4cnc5ccccc5c4c3

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 431.469 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.659; 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 · 1968275