Molecule card · MolClass #13951

3068460

3068460: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 13951
InChIKey: BULUMTIUSMMQIH-FIBWVYCGSA-N
Canonical SMILES: C=CCN3C(=O)C4(CCS(=O)(=O)c1ccccc1)(N=C(OC4(c2ccccc23))c5ccc(cc5)OCCCO)
Standard InChI: InChI=1S/C30H30N2O6S/c1-2-18-32-26-12-7-6-11-25(26)27-30(29(32)34,17-21-39(35,36)24-9-4-3-5-10-24)31-28(38-27)22-13-15-23(16-14-22)37-20-8-19-33/h2-7,9-16,27,33H,1,8,17-21H2/t27-,30-/m0/s1
Stored Murcko scaffold: [N]1[CH]C2(N=C(OC2c3ccccc13)c4ccccc4)CCSc5ccccc5

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.

3186365#14025
3186439#14037
3186440#14039
3068611#14094
3186732#14097

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: 546.636 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.388; 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 · 3068460