Molecule card · MolClass #4843

1330-78-5

1330-78-5: 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: 4843
InChIKey: JVHMUUUYNIPCPF-UHFFFAOYSA-N
Canonical SMILES: Cc3ccc(O)cc3(OP(=O)(Oc1ccc(O)cc1(C))Oc2c(C)cccc2(O))
Standard InChI: InChI=1S/C21H21O7P/c1-13-7-8-17(23)12-20(13)27-29(25,26-19-10-9-16(22)11-15(19)3)28-21-14(2)5-4-6-18(21)24/h4-12,22-24H,1-3H3
Stored Murcko scaffold: O(c1ccccc1)P(Oc2ccccc2)Oc3ccccc3

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.

26444-49-5#3347
115-86-6#5009
25155-23-1#5568
101-02-0#5802
28108-99-8#6060
64532-97-4#6186
56803-37-3#7014
563-04-2#7410
78-30-8#8258
1330-78-5#8822
6529#11225

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 115.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 416.362 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.253; 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.

Toxicity Benchmark
Dataset #5 · 1330-78-5