Molecule card · MolClass #14397

3187833

3187833: 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: 14397
InChIKey: CUOQZKNCYPJHOO-TWNCZUHYSA-N
Canonical SMILES: CC(CO)N2C(=O)C4C5C(=O)OCCCC=CC5(OC34(C=CCN(Cc1ccccc1)C(=O)C23))
Standard InChI: InChI=1S/C26H30N2O6/c1-17(16-29)28-22-24(31)27(15-18-9-4-2-5-10-18)13-8-12-26(22)21(23(28)30)20-19(34-26)11-6-3-7-14-33-25(20)32/h2,4-6,8-12,17,19-22,29H,3,7,13-16H2,1H3/b11-6-/t17?,19-,20?,21+,22-,26?/m1/s1
Stored Murcko scaffold: [N]1[CH]C2C3[CH]OCCCC=CC3OC42C=CCN([CH]C14)Cc5ccccc5

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.

3069803#14370
3069896#14382

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 466.527 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.74; 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 · 3187833