Molecule card · MolClass #13781

1952770

1952770: 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: 13781
InChIKey: RCVAAWUVGKEMBA-BZZOAKBMSA-N
Canonical SMILES: O=C1Oc5ccccc5(CC1=C(c2ccccc2)c3ccc4ccccc4(c3))
Standard InChI: InChI=1S/C26H18O2/c27-26-23(17-21-12-6-7-13-24(21)28-26)25(19-9-2-1-3-10-19)22-15-14-18-8-4-5-11-20(18)16-22/h1-16H,17H2/b25-23-
Stored Murcko scaffold: O1[CH]C(=C(c2ccccc2)c3ccc4ccccc4c3)Cc5ccccc15

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 26.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 362.421 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.608; 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 · 1952770