Molecule card · MolClass #2405

67278-88-0

67278-88-0: 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: 2405
InChIKey: FIFLTSQPGCAXCV-UHFFFAOYSA-N
Canonical SMILES: Cc6cc(O)c7C(=O)C59(C(=O)C1C(C)C8C2C(C)C(C(=O)C35(C(=O)c4c(O)cc(C)cc4(C(=O)C123)))C89(C(=O)c7(c6)))
Standard InChI: InChI=1S/C32H24O8/c1-9-5-13-17(15(33)7-9)25(37)31-28(40)22-11(3)19-20-12(4)21(29(19,31)23(13)35)27(39)32(31)26(38)18-14(24(36)30(20,22)32)6-10(2)8-16(18)34/h5-8,11-12,19-22,33-34H,1-4H3
Stored Murcko scaffold: c1ccc2[CH]C34C5[CH]C67[CH]c8ccccc8[CH]C97C([CH]C63[CH]c2c1)CC4C9C5

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 142.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 536.529 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.574; 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 · 67278-88-0