Molecule card · MolClass #14355

3189250

3189250: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 14355
InChIKey: ZZOLGZCGXWYRLO-UGXBSWJRSA-N
Canonical SMILES: CCCCN2CC=CC34(OC1C=CCCOC(=O)C1C4(C(=O)N(CCO)C3(C2(=O))))
Standard InChI: InChI=1S/C21H28N2O6/c1-2-3-9-22-10-6-8-21-16(18(25)23(11-12-24)17(21)19(22)26)15-14(29-21)7-4-5-13-28-20(15)27/h4,6-8,14-17,24H,2-3,5,9-13H2,1H3/t14-,15?,16+,17-,21?/m1/s1
Stored Murcko scaffold: [N]1[CH]C2[N][CH]C3C4[CH]OCCC=CC4OC23C=CC1

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.

3189009#14347
3069678#14349
3069724#14354
3189251#14356

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 404.458 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.438; 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 · 3189250