Molecule card · MolClass #14385

3069898

3069898: 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: 14385
InChIKey: VMAXRRUQBNPBDD-RNMKMRAUSA-N
Canonical SMILES: CC1CCC=CC2OC34(C=CCN(C(=O)C4(N(CCCCCO)C(=O)C3(C2(C(=O)O1))))C(C)(C)C)
Standard InChI: InChI=1S/C26H38N2O6/c1-17-11-6-7-12-18-19(24(32)33-17)20-22(30)27(14-8-5-9-16-29)21-23(31)28(25(2,3)4)15-10-13-26(20,21)34-18/h7,10,12-13,17-21,29H,5-6,8-9,11,14-16H2,1-4H3/b12-7-/t17?,18-,19?,20+,21-,26?/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
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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 474.591 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.404; 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 · 3069898