Molecule card · MolClass #14382

3069896

3069896: 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: 14382
InChIKey: NQLAQRUFQWNCAK-HCEUBMQCSA-N
Canonical SMILES: CC2CCC=CC3OC45(C=CCN(Cc1ccccc1)C(=O)C5(N(C(C)CO)C(=O)C4(C3(C(=O)O2))))
Standard InChI: InChI=1S/C27H32N2O6/c1-17(16-30)29-23-25(32)28(15-19-10-4-3-5-11-19)14-8-13-27(23)22(24(29)31)21-20(35-27)12-7-6-9-18(2)34-26(21)33/h3-5,7-8,10-13,17-18,20-23,30H,6,9,14-16H2,1-2H3/b12-7-/t17?,18?,20-,21?,22+,23-,27?/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
3187833#14397

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: 480.554 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.2; 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 · 3069896