Molecule card · MolClass #14421

3189532

3189532: 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: 14421
InChIKey: RTEGLBALONVXEN-QPLCGJKRSA-N
Canonical SMILES: CN2C(CC(CCCO)=CC2(c1cccs1))=NP(=O)(Oc3ccccc3)Oc4ccccc4
Standard InChI: InChI=1S/C25H27N2O4PS/c1-27-23(24-15-9-17-33-24)18-20(10-8-16-28)19-25(27)26-32(29,30-21-11-4-2-5-12-21)31-22-13-6-3-7-14-22/h2-7,9,11-15,17-18,23,28H,8,10,16,19H2,1H3/b26-25-
Stored Murcko scaffold: N(=C1NC(C=CC1)c2sccc2)P(Oc3ccccc3)Oc4ccccc4

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: 4; 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: 109.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 482.534 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.329; 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 · 3189532