Molecule card · MolClass #13876

3186904

3186904: 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: 13876
InChIKey: BIYDPEHFARTHSA-LXANVCGNSA-N
Canonical SMILES: OCCCOc1ccc(cc1)C4=NC(CCS(=O)(=O)c2ccccc2)(C(=O)NCCN3CCOCC3)C(O4)c5ccccc5
Standard InChI: InChI=1S/C33H39N3O7S/c37-21-7-22-42-28-14-12-27(13-15-28)31-35-33(30(43-31)26-8-3-1-4-9-26,16-25-44(39,40)29-10-5-2-6-11-29)32(38)34-17-18-36-19-23-41-24-20-36/h1-6,8-15,30,37H,7,16-25H2,(H,34,38)/t30-,33-/m1/s1
Stored Murcko scaffold: N1=C(OC(c2ccccc2)C1([CH]NCCN3CCOCC3)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.

3636055#12220
3636197#12227
3187454#13966
3187547#14000
3186575#14074

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 135.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 621.746 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.54; 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 · 3186904