Molecule card · MolClass #13966

3187454

3187454: 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: 13966
InChIKey: DRFOSHHDEKCREY-QIKUIUABSA-N
Canonical SMILES: [N-]=[N+]=NCc1ccccc1C4OC(=NC4(CCS(=O)(=O)c2ccccc2)(C(=O)NCCN3CCOCC3))c5ccc(cc5)OCCCO
Standard InChI: InChI=1S/C34H40N6O7S/c35-39-37-25-27-7-4-5-10-30(27)31-34(15-24-48(43,44)29-8-2-1-3-9-29,33(42)36-16-17-40-18-22-45-23-19-40)38-32(47-31)26-11-13-28(14-12-26)46-21-6-20-41/h1-5,7-14,31,41H,6,15-25H2,(H,36,42)/t31-,34-/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
3186904#13876
3187547#14000
3186575#14074

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 147.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 676.785 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.22; 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 · 3187454