Molecule card · MolClass #11945

506

506: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 11945
InChIKey: XWKJTSOFFKCRMH-SWINTMOFSA-N
Canonical SMILES: CCC(=O)CCCCCC1NC(=O)C4CCCCN4(C(=O)C(NC(=O)C(NC1(=O))c2cn(OC)c3ccccc23)C(C)CC)
Standard InChI: InChI=1S/C33H47N5O6/c1-5-21(3)28-33(43)37-19-13-12-18-27(37)31(41)34-25(16-9-7-8-14-22(39)6-2)30(40)36-29(32(42)35-28)24-20-38(44-4)26-17-11-10-15-23(24)26/h10-11,15,17,20-21,25,27-29H,5-9,12-14,16,18-19H2,1-4H3,(H,34,41)(H,35,42)(H,36,40)/t21?,25-,27+,28?,29-/m0/s1
Stored Murcko scaffold: c1ccc2c(c1)[nH]cc2C3[CH]NC[CH]N4CCCCC4[CH]NC[CH]N3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 138.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 609.757 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.801; 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.

BetaCell Transdifferentiation
Dataset #11 · 506
Auto-fluorescence Prediction
Dataset #13 · 506