Molecule card · MolClass #14383

3187691

3187691: 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: 14383
InChIKey: QGZLMUBXJJWZPC-WHSSAYTLSA-N
Canonical SMILES: CCCCCN2CC=CC34(OC1C=CCCC(C)OC(=O)C1C4(C(=O)N(CCCCCO)C3(C2(=O))))
Standard InChI: InChI=1S/C27H40N2O6/c1-3-4-8-15-28-16-11-14-27-22(21-20(35-27)13-7-6-12-19(2)34-26(21)33)24(31)29(23(27)25(28)32)17-9-5-10-18-30/h7,11,13-14,19-23,30H,3-6,8-10,12,15-18H2,1-2H3/b13-7-/t19?,20-,21?,22+,23-,27?/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
3187694#14384
3069898#14385
3069926#14388
3069927#14389
3187825#14391
3069929#14392
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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 488.617 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.023; 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 · 3187691