Molecule card · MolClass #13937

3068402

3068402: 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: 13937
InChIKey: QEJXXVDHLHDWRM-GRKNLSHJSA-N
Canonical SMILES: C=CCC24(N=C(OC4(c3ccccc3(CN(CCS(=O)(=O)c1ccccc1)C2(=O))))c5ccc(cc5)OCCCO)
Standard InChI: InChI=1S/C31H32N2O6S/c1-2-17-31-28(39-29(32-31)23-13-15-25(16-14-23)38-20-8-19-34)27-12-7-6-9-24(27)22-33(30(31)35)18-21-40(36,37)26-10-4-3-5-11-26/h2-7,9-16,28,34H,1,8,17-22H2/t28-,31-/m1/s1
Stored Murcko scaffold: N1=C(OC2c3ccccc3CN([CH]C12)CCSc4ccccc4)c5ccccc5

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.

3187193#13910
3187458#13970
3068545#13975

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 560.663 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.543; 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 · 3068402