Molecule card · MolClass #13925

3187283

3187283: 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: 13925
InChIKey: SLOXAAHWGOJTCA-VBTAUBHQSA-N
Canonical SMILES: [N-]=[N+]=NCc1ccccc1C4OC(=NC4(Cc2ccccc2)(C(=O)NCc3ccccc3))c5ccc(cc5)OCCCO
Standard InChI: InChI=1S/C34H33N5O4/c35-39-37-24-28-14-7-8-15-30(28)31-34(22-25-10-3-1-4-11-25,33(41)36-23-26-12-5-2-6-13-26)38-32(43-31)27-16-18-29(19-17-27)42-21-9-20-40/h1-8,10-19,31,40H,9,20-24H2,(H,36,41)/t31-,34-/m0/s1
Stored Murcko scaffold: N1=C(OC(c2ccccc2)C1([CH]NCc3ccccc3)Cc4ccccc4)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.

3187093#13893
3068327#13920
3186900#13929
3187464#13974
3186515#14065
3186659#14091
3186739#14099
3068667#14101
3068032#14305

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 575.658 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.719; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 3187283