Molecule card · MolClass #15330

1122331

1122331: 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: 15330
InChIKey: OCBKJUWCGPTKJH-UHFFFAOYSA-N
Canonical SMILES: C=CCn3c1ccccc1c2nnc(nc23)SCCN4CCCCC4
Standard InChI: InChI=1S/C19H23N5S/c1-2-10-24-16-9-5-4-8-15(16)17-18(24)20-19(22-21-17)25-14-13-23-11-6-3-7-12-23/h2,4-5,8-9H,1,3,6-7,10-14H2
Stored Murcko scaffold: n1nc2c(nc1SCCN3CCCCC3)[nH]c4ccccc24

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 353.486 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.93; 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 · 1122331