Molecule card · MolClass #14379

3189652

3189652: 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: 14379
InChIKey: MEAPUIRDSGSIAY-ABJIOGKDSA-N
Canonical SMILES: CC24(C(=O)N(CCCCCO)C3C(=O)N(CC=CC34(OC1C=CCCCOC(=O)C12))c5ccc(cc5)Cl)
Standard InChI: InChI=1S/C28H33ClN2O6/c1-27-22-21(9-4-2-7-18-36-25(22)34)37-28(27)14-8-16-30(20-12-10-19(29)11-13-20)24(33)23(28)31(26(27)35)15-5-3-6-17-32/h4,8-14,21-23,32H,2-3,5-7,15-18H2,1H3/b9-4-/t21-,22?,23-,27+,28?/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.

3189653#14380
3069900#14387
3187830#14395
3069932#14396
3069980#14403

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 529.025 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.033; 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 · 3189652