Molecule card · MolClass #14713

3118367

3118367: 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: 14713
InChIKey: HTDQEVWNVOAREH-UHFFFAOYSA-N
Canonical SMILES: CCCc1nc4c(c2CCCCc12)c3ncnc(c3s4)Cl
Standard InChI: InChI=1S/C16H16ClN3S/c1-2-5-11-9-6-3-4-7-10(9)12-13-14(21-16(12)20-11)15(17)19-8-18-13/h8H,2-7H2,1H3
Stored Murcko scaffold: n1cnc2c(sc3ncc4c(c32)CCCC4)c1

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.

1490286#16064
26659013#27296
17511751#36050

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 317.838 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.336; 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 · 3118367