Molecule card · MolClass #14057

3186506

3186506: 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: 14057
InChIKey: JMZQEGOGDZCDOJ-GGXMVOPNSA-N
Canonical SMILES: C=CCC34(N=C(OC4(c1ccccc1N(Cc2ccccc2)C3(=O)))c5ccc(cc5)OCCCO)
Standard InChI: InChI=1S/C29H28N2O4/c1-2-17-29-26(35-27(30-29)22-13-15-23(16-14-22)34-19-8-18-32)24-11-6-7-12-25(24)31(28(29)33)20-21-9-4-3-5-10-21/h2-7,9-16,26,32H,1,8,17-20H2/t26-,29-/m1/s1
Stored Murcko scaffold: N1=C(OC2c3ccccc3N([CH]C12)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.

3187462#13973
3068064#14058
3068122#14086

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 468.545 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.841; 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 · 3186506