Molecule card · MolClass #14386

3187695

3187695: 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: 14386
InChIKey: YEXBLMOPWYURAD-OKJVOEDOSA-N
Canonical SMILES: CC2CCC=CC3OC45(C=CCN(CCN1CCOCC1)C(=O)C5(N(CCCCCO)C(=O)C4(C3(C(=O)O2))))
Standard InChI: InChI=1S/C28H41N3O7/c1-20-8-3-4-9-21-22(27(35)37-20)23-25(33)31(12-5-2-6-17-32)24-26(34)30(11-7-10-28(23,24)38-21)14-13-29-15-18-36-19-16-29/h4,7,9-10,20-24,32H,2-3,5-6,8,11-19H2,1H3/b9-4-/t20?,21-,22?,23+,24-,28?/m1/s1
Stored Murcko scaffold: [N]1[CH]C2C3[CH]OCCCC=CC3OC42C=CCN([CH]C14)CCN5CCOCC5

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.

3069768#14367
3069801#14369
3189640#14372
3189650#14377
3187686#14381
3187828#14393
3069978#14402

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 531.642 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.443; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 3187695