Molecule card · MolClass #12049

3189665

3189665: 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: 12049
InChIKey: TTXUTHXSBFSIOM-AVRJXOLHSA-N
Canonical SMILES: OCCCC=4CC(=NP(=O)(Oc1ccccc1)Oc2ccccc2)N(Cc3cccc(c3)OC(F)(F)F)C(C=4)c5ccc(cc5)CN6CCCC6
Standard InChI: InChI=1S/C39H41F3N3O5P/c40-39(41,42)48-36-17-9-11-32(25-36)29-45-37(33-20-18-30(19-21-33)28-44-22-7-8-23-44)26-31(12-10-24-46)27-38(45)43-51(47,49-34-13-3-1-4-14-34)50-35-15-5-2-6-16-35/h1-6,9,11,13-21,25-26,37,46H,7-8,10,12,22-24,27-29H2/b43-38-
Stored Murcko scaffold: N(=C1N(Cc2ccccc2)C(C=CC1)c3ccc(cc3)CN4CCCC4)P(Oc5ccccc5)Oc6ccccc6

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 719.73 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.377; 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 · 3189665