Molecule card · MolClass #14387

3069900

3069900: 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: 14387
InChIKey: CJWNYYQWTZVYME-FIYJTUOUSA-N
Canonical SMILES: CCN(CC)c1ccc(cc1)N3CC=CC45(OC2C=CCCC(C)OC(=O)C2C5(C(=O)N(CCCCCO)C4(C3(=O))))
Standard InChI: InChI=1S/C32H43N3O6/c1-4-33(5-2)23-14-16-24(17-15-23)34-20-11-18-32-27(26-25(41-32)13-8-7-12-22(3)40-31(26)39)29(37)35(28(32)30(34)38)19-9-6-10-21-36/h8,11,13-18,22,25-28,36H,4-7,9-10,12,19-21H2,1-3H3/b13-8-/t22?,25-,26?,27+,28-,32?/m1/s1
Stored Murcko scaffold: [N]1[CH]C2C3[CH]OCCCC=CC3OC42C=CCN([CH]C14)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.

3189652#14379
3189653#14380
3187830#14395
3069932#14396
3069980#14403

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; 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: 99.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 565.702 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.725; 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 · 3069900