Molecule card · MolClass #13974

3187464

3187464: 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: 13974
InChIKey: XLZOZURURZPDDK-DITALETJSA-N
Canonical SMILES: [N-]=[N+]=Nc5ccccc5(CC2(N=C(OC2(c1ccccc1(N=[N+]=[N-])))c3ccc(cc3)OCCCO)(C(=O)NCc4ccccc4))
Standard InChI: InChI=1S/C33H30N8O4/c34-40-38-28-13-6-4-11-25(28)21-33(32(43)36-22-23-9-2-1-3-10-23)30(27-12-5-7-14-29(27)39-41-35)45-31(37-33)24-15-17-26(18-16-24)44-20-8-19-42/h1-7,9-18,30,42H,8,19-22H2,(H,36,43)/t30-,33-/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
3187283#13925
3186900#13929
3186515#14065
3186659#14091
3186739#14099
3068667#14101
3068032#14305

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: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 602.644 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.135; 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 · 3187464