Molecule card · MolClass #29774

49641311

49641311: 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

Imported compound names: 49641311Antifungal Pump Inhibitors · compound_name
MolClass ID: 29774
InChIKey: MKTZLDPJSQVBAV-UHFFFAOYSA-N
Canonical SMILES: CC1(C)(CC(=O)C(=C(O)C1)C3c4cc(cc(c4(OC=2CC(C)(C)CC(=O)C=23))Br)Br)
Standard InChI: InChI=1S/C23H24Br2O4/c1-22(2)7-14(26)19(15(27)8-22)18-12-5-11(24)6-13(25)21(12)29-17-10-23(3,4)9-16(28)20(17)18/h5-6,18,26H,7-10H2,1-4H3
Stored Murcko scaffold: O1c2ccccc2C(C=3[CH]CCCC3)C=4[CH]CCCC14

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.

7973801#40436
14737249#40711

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 524.242 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.361; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 49641311