Molecule card · MolClass #14392

3069929

3069929: 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: 14392
InChIKey: AOCAHAGZBGGKKC-PNPUIXRVSA-N
Canonical SMILES: CC1CCC=CC2OC34(C=CCN(C(=O)C4(N(C(C)CO)C(=O)C3(C2(C(=O)O1))))C(C)(C)C)
Standard InChI: InChI=1S/C24H34N2O6/c1-14(13-27)26-19-21(29)25(23(3,4)5)12-8-11-24(19)18(20(26)28)17-16(32-24)10-7-6-9-15(2)31-22(17)30/h7-8,10-11,14-19,27H,6,9,12-13H2,1-5H3/b10-7-/t14?,15?,16-,17?,18+,19-,24?/m1/s1
Stored Murcko scaffold: [N]1[CH]C2[N][CH]C3C4[CH]OCCCC=CC4OC23C=CC1

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.

3069804#14371
3189646#14373
3189648#14375
3069848#14376
3187691#14383
3187694#14384
3069898#14385
3069926#14388
3069927#14389
3187825#14391
3187957#14398
3069975#14399
3187961#14400
3187962#14401

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 446.537 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.79; 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 · 3069929