Molecule card · MolClass #15799

3125531

3125531: 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: 15799
InChIKey: KKFLHPZDDSGZCH-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc(cc1)C3c4c(O)nn(C2CCCC2)c4(NC(=O)CS3)
Standard InChI: InChI=1S/C19H23N3O3S/c1-2-25-14-9-7-12(8-10-14)17-16-18(20-15(23)11-26-17)22(21-19(16)24)13-5-3-4-6-13/h7-10,13,17H,2-6,11H2,1H3,(H,20,23)(H,21,24)
Stored Murcko scaffold: n1cc2c(N[CH]CSC2c3ccccc3)n1C4CCCC4

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 373.471 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.236; 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 · 3125531