Molecule card · MolClass #13897

3067558

3067558: 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: 13897
InChIKey: XZGATKUXDJAANM-OZXSUGGESA-N
Canonical SMILES: C=CCC2(N=C(OC2(c1ccccc1(N=[N+]=[N-])))c3ccc(cc3)OCCCO)(C(=O)N4CCOCC4)
Standard InChI: InChI=1S/C26H29N5O5/c1-2-12-26(25(33)31-13-17-34-18-14-31)23(21-6-3-4-7-22(21)29-30-27)36-24(28-26)19-8-10-20(11-9-19)35-16-5-15-32/h2-4,6-11,23,32H,1,5,12-18H2/t23-,26-/m0/s1
Stored Murcko scaffold: N1=C(OC(c2ccccc2)C1[CH]N3CCOCC3)c4ccccc4

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.

3186892#13899
3068317#13914
3187530#14126
3186744#14128
3187284#14158
3186924#14308

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 491.54 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.235; 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 · 3067558