Molecule card · MolClass #13929

3186900

3186900: 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: 13929
InChIKey: OTQRZGWHSKCSGT-SHUZPENHSA-N
Canonical SMILES: [N-]=[N+]=NCc5ccccc5(CC2(N=C(OC2(c1ccccc1(CN=[N+]=[N-])))c3ccc(cc3)OCCCO)(C(=O)NCc4ccccc4))
Standard InChI: InChI=1S/C35H34N8O4/c36-42-39-23-28-12-5-4-11-27(28)21-35(34(45)38-22-25-9-2-1-3-10-25)32(31-14-7-6-13-29(31)24-40-43-37)47-33(41-35)26-15-17-30(18-16-26)46-20-8-19-44/h1-7,9-18,32,44H,8,19-24H2,(H,38,45)/t32-,35-/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
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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 630.697 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.399; 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 · 3186900