Molecule card · MolClass #13893

3187093

3187093: 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: 13893
InChIKey: WDVPSGVKAIZZLW-DITALETJSA-N
Canonical SMILES: OCCCOc1ccc(cc1)C4=NC(Cc2ccccc2)(C(=O)NCc3ccccc3)C(O4)c5ccccc5
Standard InChI: InChI=1S/C33H32N2O4/c36-21-10-22-38-29-19-17-28(18-20-29)31-35-33(23-25-11-4-1-5-12-25,30(39-31)27-15-8-3-9-16-27)32(37)34-24-26-13-6-2-7-14-26/h1-9,11-20,30,36H,10,21-24H2,(H,34,37)/t30-,33-/m0/s1
Stored Murcko scaffold: N1=C(OC(c2ccccc2)C1([CH]NCc3ccccc3)Cc4ccccc4)c5ccccc5

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.

3068327#13920
3187283#13925
3186900#13929
3187464#13974
3186515#14065
3186659#14091
3186739#14099
3068667#14101
3068032#14305

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 520.619 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.039; 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 · 3187093